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Summary Geometry Related PDB entries

FSS

Summary

Name:	3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
Formula:	C24 H26 Cl2 N6 O2
Formal charge:	0
Formula weight:	501.408 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-(2,6-dichlorophenyl)-7-({4-[(diethylamino)methoxy]phenyl}amino)-1-methyl-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one
OpenEye OEToolkits	1.5.0	3-(2,6-dichlorophenyl)-7-[[4-(diethylaminomethoxy)phenyl]amino]-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc4cccc(Cl)c4N2C(=O)N(c1nc(ncc1C2)Nc3ccc(OCN(CC)CC)cc3)C
SMILES_CANONICAL	CACTVS	3.341	CCN(CC)COc1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1
SMILES	CACTVS	3.341	CCN(CC)COc1ccc(Nc2ncc3CN(C(=O)N(C)c3n2)c4c(Cl)cccc4Cl)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCN(CC)COc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)N(C3)c4c(cccc4Cl)Cl)C
SMILES	OpenEye OEToolkits	1.5.0	CCN(CC)COc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)N(C3)c4c(cccc4Cl)Cl)C
InChI	InChI	1.03	InChI=1S/C24H26Cl2N6O2/c1-4-31(5-2)15-34-18-11-9-17(10-12-18)28-23-27-13-16-14-32(24(33)30(3)22(16)29-23)21-19(25)7-6-8-20(21)26/h6-13H,4-5,14-15H2,1-3H3,(H,27,28,29)
InChIKey	InChI	1.03	MROKTXFTKSWSMO-UHFFFAOYSA-N

218500

PDB entries from 2024-04-17

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