3-(2,6-dichlorophenyl)-1-methyl-7-[2-(methylamino)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C20H18Cl2N6O — CID 166655290

IUPAC3-(2,6-dichlorophenyl)-1-methyl-7-[2-(methylamino)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCNc1ccccc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)cccc1Cl)C2
InChIInChI=1S/C20H18Cl2N6O/c1-23-15-8-3-4-9-16(15)25-19-24-10-12-11-28(20(29)27(2)18(12)26-19)17-13(21)6-5-7-14(17)22/h3-10,23H,11H2,1-2H3,(H,24,25,26)
InChIKeySBHQSFPCFWGSFO-UHFFFAOYSA-N
MW429.31 g/mol
LogP5.15
Rot. Bonds4

About 3-(2,6-dichlorophenyl)-1-methyl-7-[2-(methylamino)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2,6-dichlorophenyl)-1-methyl-7-[2-(methylamino)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 166655290) has the molecular formula C20H18Cl2N6O and a molecular weight of 429.31 g/mol. Its IUPAC name is 3-(2,6-dichlorophenyl)-1-methyl-7-[2-(methylamino)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name3-(2,6-dichlorophenyl)-1-methyl-7-[2-(methylamino)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID166655290
Molecular FormulaC20H18Cl2N6O
Molecular Weight429.31 g/mol
Exact Mass428.09
IUPAC Name3-(2,6-dichlorophenyl)-1-methyl-7-[2-(methylamino)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCNc1ccccc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)cccc1Cl)C2
InChIInChI=1S/C20H18Cl2N6O/c1-23-15-8-3-4-9-16(15)25-19-24-10-12-11-28(20(29)27(2)18(12)26-19)17-13(21)6-5-7-14(17)22/h3-10,23H,11H2,1-2H3,(H,24,25,26)
InChIKeySBHQSFPCFWGSFO-UHFFFAOYSA-N
XLogP5.15
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.31
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2,6-dichlorophenyl)-1-methyl-7-(2-phenylethylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 22125088
3-(2-chloro-6-methylphenyl)-7-(2,4-dimethylanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-7-(3,4-dimethylanilino)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-methyl-7-(4-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;7-(2,4-dimethylanilino)-3-(2,6-dimethylphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;7-(3,4-dimethylanilino)-3-(2,6-dimethylphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-methyl-7-(4-methylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 167659074
7-(2-aminoanilino)-3-(2-chloro-6-fluoro-3,5-dimethoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 166003826
2-[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]piperidin-1-yl]acetonitrile
CID 23381132
N-[2-[[3-(2,6-difluoro-3-methoxy-5-methylphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 166655333
3-(5-amino-2-methylphenyl)-1-methyl-7-(methylamino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 156806497
3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 146671852
3-(2-chloro-6-methylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 145438705
[4-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]cyclohexyl]-methylsulfonylazanide
CID 142058577
7-(4-methoxyanilino)-3-(4-methoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 163679428
7-[2-chloro-4-(1-methylpiperidin-4-yl)anilino]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 155054939
3-(2-chlorophenyl)-1-methyl-7-[(4-oxocyclohexyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one;8-[[3-(2-chlorophenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 160555110

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichlorophenyl)-1-methyl-7-[2-(methylamino)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-(2,6-dichlorophenyl)-1-methyl-7-[2-(methylamino)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 166655290) is 3-(2,6-dichlorophenyl)-1-methyl-7-[2-(methylamino)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-(2,6-dichlorophenyl)-1-methyl-7-[2-(methylamino)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-(2,6-dichlorophenyl)-1-methyl-7-[2-(methylamino)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is CNc1ccccc1Nc1ncc2c(n1)N(C)C(=O)N(c1c(Cl)cccc1Cl)C2.
What is the InChIKey of 3-(2,6-dichlorophenyl)-1-methyl-7-[2-(methylamino)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is SBHQSFPCFWGSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N6O/c1-23-15-8-3-4-9-16(15)25-19-24-10-12-11-28(20(29)27(2)18(12)26-19)17-13(21)6-5-7-14(17)22/h3-10,23H,11H2,1-2H3,(H,24,25,26).
What are the key properties of 3-(2,6-dichlorophenyl)-1-methyl-7-[2-(methylamino)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-(2,6-dichlorophenyl)-1-methyl-7-[2-(methylamino)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 429.31 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichlorophenyl)-1-methyl-7-[2-(methylamino)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 166655290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).