2,4-diamino-7-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-5-one

C19H15FN6OS — CID 11567383

IUPAC2,4-diamino-7-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-5-one
SMILESCSc1ccc(-n2c(-c3ccc(F)cc3)nc3nc(N)nc(N)c3c2=O)cc1
InChIInChI=1S/C19H15FN6OS/c1-28-13-8-6-12(7-9-13)26-17(10-2-4-11(20)5-3-10)24-16-14(18(26)27)15(21)23-19(22)25-16/h2-9H,1H3,(H4,21,22,23,25)
InChIKeyVCUQRGHDDYPSTG-UHFFFAOYSA-N
MW394.44 g/mol
LogP2.87
Rot. Bonds3

About 2,4-diamino-7-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-5-one

2,4-diamino-7-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 11567383) has the molecular formula C19H15FN6OS and a molecular weight of 394.44 g/mol. Its IUPAC name is 2,4-diamino-7-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name2,4-diamino-7-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-5-one
PubChem CID11567383
Molecular FormulaC19H15FN6OS
Molecular Weight394.44 g/mol
Exact Mass394.10
IUPAC Name2,4-diamino-7-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-5-one
SMILESCSc1ccc(-n2c(-c3ccc(F)cc3)nc3nc(N)nc(N)c3c2=O)cc1
InChIInChI=1S/C19H15FN6OS/c1-28-13-8-6-12(7-9-13)26-17(10-2-4-11(20)5-3-10)24-16-14(18(26)27)15(21)23-19(22)25-16/h2-9H,1H3,(H4,21,22,23,25)
InChIKeyVCUQRGHDDYPSTG-UHFFFAOYSA-N
XLogP2.87
TPSA112.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-7-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 2,4-diamino-7-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-5-one (CID 11567383) is 2,4-diamino-7-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 2,4-diamino-7-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 2,4-diamino-7-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-5-one is CSc1ccc(-n2c(-c3ccc(F)cc3)nc3nc(N)nc(N)c3c2=O)cc1.
What is the InChIKey of 2,4-diamino-7-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is VCUQRGHDDYPSTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN6OS/c1-28-13-8-6-12(7-9-13)26-17(10-2-4-11(20)5-3-10)24-16-14(18(26)27)15(21)23-19(22)25-16/h2-9H,1H3,(H4,21,22,23,25).
What are the key properties of 2,4-diamino-7-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-5-one?
2,4-diamino-7-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 394.44 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-7-(4-fluorophenyl)-6-(4-methylsulfanylphenyl)pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 11567383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).