2-[2-amino-6-(4-methylsulfanylphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one

C19H15N5OS — CID 162645448

IUPAC2-[2-amino-6-(4-methylsulfanylphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one
SMILESCSc1ccc(-c2cc(-c3nc4ccccc4c(=O)[nH]3)nc(N)n2)cc1
InChIInChI=1S/C19H15N5OS/c1-26-12-8-6-11(7-9-12)15-10-16(23-19(20)22-15)17-21-14-5-3-2-4-13(14)18(25)24-17/h2-10H,1H3,(H2,20,22,23)(H,21,24,25)
InChIKeyVITFLZIOZIGFAZ-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.35
Rot. Bonds3

About 2-[2-amino-6-(4-methylsulfanylphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one

2-[2-amino-6-(4-methylsulfanylphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one (PubChem CID 162645448) has the molecular formula C19H15N5OS and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-[2-amino-6-(4-methylsulfanylphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-amino-6-(4-methylsulfanylphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one
PubChem CID162645448
Molecular FormulaC19H15N5OS
Molecular Weight361.43 g/mol
Exact Mass361.10
IUPAC Name2-[2-amino-6-(4-methylsulfanylphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one
SMILESCSc1ccc(-c2cc(-c3nc4ccccc4c(=O)[nH]3)nc(N)n2)cc1
InChIInChI=1S/C19H15N5OS/c1-26-12-8-6-11(7-9-12)15-10-16(23-19(20)22-15)17-21-14-5-3-2-4-13(14)18(25)24-17/h2-10H,1H3,(H2,20,22,23)(H,21,24,25)
InChIKeyVITFLZIOZIGFAZ-UHFFFAOYSA-N
XLogP3.35
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-6-(4-methylsulfanylphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one?
The IUPAC name of 2-[2-amino-6-(4-methylsulfanylphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one (CID 162645448) is 2-[2-amino-6-(4-methylsulfanylphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[2-amino-6-(4-methylsulfanylphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[2-amino-6-(4-methylsulfanylphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one is CSc1ccc(-c2cc(-c3nc4ccccc4c(=O)[nH]3)nc(N)n2)cc1.
What is the InChIKey of 2-[2-amino-6-(4-methylsulfanylphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one?
The InChIKey is VITFLZIOZIGFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5OS/c1-26-12-8-6-11(7-9-12)15-10-16(23-19(20)22-15)17-21-14-5-3-2-4-13(14)18(25)24-17/h2-10H,1H3,(H2,20,22,23)(H,21,24,25).
What are the key properties of 2-[2-amino-6-(4-methylsulfanylphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one?
2-[2-amino-6-(4-methylsulfanylphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one has a molecular weight of 361.43 g/mol, XLogP of 3.35, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-6-(4-methylsulfanylphenyl)pyrimidin-4-yl]-3H-quinazolin-4-one is sourced from PubChem (CID 162645448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).