5-amino-3-(3,4-dimethylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one

C22H21N5OS — CID 11509626

IUPAC5-amino-3-(3,4-dimethylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one
SMILESCSc1ccc(-c2nc3nc(C)nc(N)c3c(=O)n2-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C22H21N5OS/c1-12-5-8-16(11-13(12)2)27-21(15-6-9-17(29-4)10-7-15)26-20-18(22(27)28)19(23)24-14(3)25-20/h5-11H,1-4H3,(H2,23,24,25)
InChIKeyHWFXXDJFTUDUCX-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.07
Rot. Bonds3

About 5-amino-3-(3,4-dimethylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one

5-amino-3-(3,4-dimethylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 11509626) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 5-amino-3-(3,4-dimethylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-(3,4-dimethylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one
PubChem CID11509626
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name5-amino-3-(3,4-dimethylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one
SMILESCSc1ccc(-c2nc3nc(C)nc(N)c3c(=O)n2-c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C22H21N5OS/c1-12-5-8-16(11-13(12)2)27-21(15-6-9-17(29-4)10-7-15)26-20-18(22(27)28)19(23)24-14(3)25-20/h5-11H,1-4H3,(H2,23,24,25)
InChIKeyHWFXXDJFTUDUCX-UHFFFAOYSA-N
XLogP4.07
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-{[6,8-dimethyl-2-(2-methylphenyl)-5,7-dioxo-5H,6H,7H,8H-[1,3]diazino[4,5-d]pyrimidin-4-yl]sulfanyl}-N-methyl-N-phenylacetamide
CID 16030694
N-2,6-bis4-methylthio)phenyl)pyrimidin-4-yl)acetamide
CID 50940949
N-2,6-bis4-methylthio)phenyl)pyrimidin-4-yl)propionamide
CID 50940970
N-[2,6-bis(4-methylsulfanylphenyl)pyrimidin-4-yl]butanamide
CID 50940984
2-[2-amino-6-(4-methylsulfanylphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one
CID 162645448
N-(3,4-difluorophenyl)-4-(methylamino)-6-methylsulfanyl-2-(4-methylsulfanylphenyl)pyrimidine-5-carboxamide
CID 16661215
5-acetyl-4-methylthio-2-phenyl-6-(N-phenyl-ureido)pyrimidine
CID 129801071
2,4-Diamino-7-(4-methylsulfanylphenyl)-6-[4-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-one
CID 11495981
2,4-Diamino-6-(4-methylsulfanylphenyl)-7-[4-(trifluoromethyl)phenyl]pyrimido[4,5-d]pyrimidin-5-one
CID 11532349
2,4-Diamino-7-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-5-one
CID 11567383
9-(3,4-Dimethylphenyl)-2-[4-(methylsulfanyl)phenyl]-8-oxo-8,9-dihydro-7H-purine-6-carboxamide
CID 22577558
2-[[2-Amino-6-(ethylamino)pyrimidin-4-yl]sulfanylmethyl]-5-methyl-3-(2-methylphenyl)quinazolin-4-one
CID 10224770

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3,4-dimethylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 5-amino-3-(3,4-dimethylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one (CID 11509626) is 5-amino-3-(3,4-dimethylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 5-amino-3-(3,4-dimethylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 5-amino-3-(3,4-dimethylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one is CSc1ccc(-c2nc3nc(C)nc(N)c3c(=O)n2-c2ccc(C)c(C)c2)cc1.
What is the InChIKey of 5-amino-3-(3,4-dimethylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is HWFXXDJFTUDUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-12-5-8-16(11-13(12)2)27-21(15-6-9-17(29-4)10-7-15)26-20-18(22(27)28)19(23)24-14(3)25-20/h5-11H,1-4H3,(H2,23,24,25).
What are the key properties of 5-amino-3-(3,4-dimethylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one?
5-amino-3-(3,4-dimethylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 403.51 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3,4-dimethylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 11509626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).