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

C24H25N5OS — CID 11568195

IUPAC5-amino-3-(4-tert-butylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one
SMILESCSc1ccc(-c2nc3nc(C)nc(N)c3c(=O)n2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C24H25N5OS/c1-14-26-20(25)19-21(27-14)28-22(15-6-12-18(31-5)13-7-15)29(23(19)30)17-10-8-16(9-11-17)24(2,3)4/h6-13H,1-5H3,(H2,25,26,27)
InChIKeyLXFIIMXXZYTHQH-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.75
Rot. Bonds3

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

5-amino-3-(4-tert-butylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 11568195) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 5-amino-3-(4-tert-butylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-3-(4-tert-butylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one
PubChem CID11568195
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name5-amino-3-(4-tert-butylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one
SMILESCSc1ccc(-c2nc3nc(C)nc(N)c3c(=O)n2-c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C24H25N5OS/c1-14-26-20(25)19-21(27-14)28-22(15-6-12-18(31-5)13-7-15)29(23(19)30)17-10-8-16(9-11-17)24(2,3)4/h6-13H,1-5H3,(H2,25,26,27)
InChIKeyLXFIIMXXZYTHQH-UHFFFAOYSA-N
XLogP4.75
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
5-Amino-3-(3,4-dimethylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one
CID 11509626
5-Amino-3-(4-methylphenyl)-2-(4-methylsulfanylphenyl)-7-phenylpyrimido[4,5-d]pyrimidin-4-one
CID 11518076
5-Amino-7-methyl-3-(4-methylsulfanylphenyl)-2-phenylpyrimido[4,5-d]pyrimidin-4-one
CID 11523666

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-tert-butylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 5-amino-3-(4-tert-butylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one (CID 11568195) is 5-amino-3-(4-tert-butylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 5-amino-3-(4-tert-butylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 5-amino-3-(4-tert-butylphenyl)-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)C)cc2)cc1.
What is the InChIKey of 5-amino-3-(4-tert-butylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is LXFIIMXXZYTHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-14-26-20(25)19-21(27-14)28-22(15-6-12-18(31-5)13-7-15)29(23(19)30)17-10-8-16(9-11-17)24(2,3)4/h6-13H,1-5H3,(H2,25,26,27).
What are the key properties of 5-amino-3-(4-tert-butylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one?
5-amino-3-(4-tert-butylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 431.57 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-tert-butylphenyl)-7-methyl-2-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 11568195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).