2-methylsulfanyl-7-phenyl-6H-pyrimido[4,5-d]pyrimidin-5-one

C13H10N4OS — CID 135406757

IUPAC2-methylsulfanyl-7-phenyl-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCSc1ncc2c(=O)[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C13H10N4OS/c1-19-13-14-7-9-11(17-13)15-10(16-12(9)18)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15,16,17,18)
InChIKeyFHXIUJIPJZYUEC-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.10
Rot. Bonds2

About 2-methylsulfanyl-7-phenyl-6H-pyrimido[4,5-d]pyrimidin-5-one

2-methylsulfanyl-7-phenyl-6H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 135406757) has the molecular formula C13H10N4OS and a molecular weight of 270.32 g/mol. Its IUPAC name is 2-methylsulfanyl-7-phenyl-6H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-methylsulfanyl-7-phenyl-6H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID135406757
Molecular FormulaC13H10N4OS
Molecular Weight270.32 g/mol
Exact Mass270.06
IUPAC Name2-methylsulfanyl-7-phenyl-6H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCSc1ncc2c(=O)[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C13H10N4OS/c1-19-13-14-7-9-11(17-13)15-10(16-12(9)18)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15,16,17,18)
InChIKeyFHXIUJIPJZYUEC-UHFFFAOYSA-N
XLogP2.10
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyano-4-(cyclohexylamino)-N-(2-phenylethyl)pyrimidine-5-carboxamide
CID 16108900
8-Methyl-2-[(Pyrimidin-2-Ylsulfanyl)methyl]quinazolin-4(1h)-One
CID 135566723
2-(methylthio)-N-phenyl-5-pyrimidinecarboxamide
CID 2231248
2-Phenylpyrimidine-5-carbaldehyde
CID 820135
N-(4-ethylphenyl)-4-methyl-2-(methylthio)pyrimidine-5-carboxamide
CID 6625834
4-methyl-N-(2-methylphenyl)-2-(methylthio)pyrimidine-5-carboxamide
CID 20913554
2-(4-Fluoro-benzylsulfanyl)-5-pyrimidin-5-ylmethyl-1H-pyrimidin-4-one
CID 9840384
2-Phenyl-pyrimidine-5-carboxylic acid benzylamide
CID 16043211
N-(5-phenylpyrimidin-2-yl)pyrimidine-5-carboxamide
CID 129240132
2-methyl-N-(5-phenyl-2-pyridinyl)pyrimidine-5-carboxamide
CID 129240165
N-hydroxy-2-[[(1R)-1-phenylethyl]amino]pyrimidine-5-carboxamide
CID 57381422
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 18
CID 5330204

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-7-phenyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 2-methylsulfanyl-7-phenyl-6H-pyrimido[4,5-d]pyrimidin-5-one (CID 135406757) is 2-methylsulfanyl-7-phenyl-6H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 2-methylsulfanyl-7-phenyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 2-methylsulfanyl-7-phenyl-6H-pyrimido[4,5-d]pyrimidin-5-one is CSc1ncc2c(=O)[nH]c(-c3ccccc3)nc2n1.
What is the InChIKey of 2-methylsulfanyl-7-phenyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is FHXIUJIPJZYUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4OS/c1-19-13-14-7-9-11(17-13)15-10(16-12(9)18)8-5-3-2-4-6-8/h2-7H,1H3,(H,14,15,16,17,18).
What are the key properties of 2-methylsulfanyl-7-phenyl-6H-pyrimido[4,5-d]pyrimidin-5-one?
2-methylsulfanyl-7-phenyl-6H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 270.32 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-7-phenyl-6H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 135406757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).