6-amino-2-(4-methylpyrimidin-2-yl)sulfanyl-3H-quinazolin-4-one

C13H11N5OS — CID 136809651

IUPAC6-amino-2-(4-methylpyrimidin-2-yl)sulfanyl-3H-quinazolin-4-one
SMILESCc1ccnc(Sc2nc3ccc(N)cc3c(=O)[nH]2)n1
InChIInChI=1S/C13H11N5OS/c1-7-4-5-15-12(16-7)20-13-17-10-3-2-8(14)6-9(10)11(19)18-13/h2-6H,14H2,1H3,(H,17,18,19)
InChIKeyAYXZVHXKZFUVFY-UHFFFAOYSA-N
MW285.33 g/mol
LogP1.75
Rot. Bonds2

About 6-amino-2-(4-methylpyrimidin-2-yl)sulfanyl-3H-quinazolin-4-one

6-amino-2-(4-methylpyrimidin-2-yl)sulfanyl-3H-quinazolin-4-one (PubChem CID 136809651) has the molecular formula C13H11N5OS and a molecular weight of 285.33 g/mol. Its IUPAC name is 6-amino-2-(4-methylpyrimidin-2-yl)sulfanyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-amino-2-(4-methylpyrimidin-2-yl)sulfanyl-3H-quinazolin-4-one
PubChem CID136809651
Molecular FormulaC13H11N5OS
Molecular Weight285.33 g/mol
Exact Mass285.07
IUPAC Name6-amino-2-(4-methylpyrimidin-2-yl)sulfanyl-3H-quinazolin-4-one
SMILESCc1ccnc(Sc2nc3ccc(N)cc3c(=O)[nH]2)n1
InChIInChI=1S/C13H11N5OS/c1-7-4-5-15-12(16-7)20-13-17-10-3-2-8(14)6-9(10)11(19)18-13/h2-6H,14H2,1H3,(H,17,18,19)
InChIKeyAYXZVHXKZFUVFY-UHFFFAOYSA-N
XLogP1.75
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-methylsulfanyl-3H-quinazolin-4-one
CID 136809642
6-amino-2-(3-methylphenyl)sulfanyl-3H-quinazolin-4-one
CID 136809643
6-amino-2-(4-chlorophenyl)sulfanyl-3H-quinazolin-4-one
CID 136809598
6-amino-2-propylsulfanyl-3H-quinazolin-4-one
CID 136809622
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3H-benzimidazol-5-amine
CID 61372787
6-amino-2-(2,2-dimethylhydrazinyl)-3H-quinazolin-4-one
CID 136809214
tert-butyl 2-[(6-amino-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetate
CID 136809690
6-(4-methylpyrimidin-2-yl)sulfanylpyridin-3-amine
CID 62267843
6-amino-2-[(2-methyl-3-pyridinyl)oxy]-3H-quinazolin-4-one
CID 136809559
6-amino-2-(3-methylbutan-2-yloxy)-3H-quinazolin-4-one
CID 136809560
6-amino-2-(2,5-dimethylpyrazol-3-yl)oxy-3H-quinazolin-4-one
CID 136809563
6-amino-2-(2-methylphenoxy)-3H-quinazolin-4-one
CID 136809447

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(4-methylpyrimidin-2-yl)sulfanyl-3H-quinazolin-4-one?
The IUPAC name of 6-amino-2-(4-methylpyrimidin-2-yl)sulfanyl-3H-quinazolin-4-one (CID 136809651) is 6-amino-2-(4-methylpyrimidin-2-yl)sulfanyl-3H-quinazolin-4-one.
What is the SMILES notation for 6-amino-2-(4-methylpyrimidin-2-yl)sulfanyl-3H-quinazolin-4-one?
The canonical SMILES for 6-amino-2-(4-methylpyrimidin-2-yl)sulfanyl-3H-quinazolin-4-one is Cc1ccnc(Sc2nc3ccc(N)cc3c(=O)[nH]2)n1.
What is the InChIKey of 6-amino-2-(4-methylpyrimidin-2-yl)sulfanyl-3H-quinazolin-4-one?
The InChIKey is AYXZVHXKZFUVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5OS/c1-7-4-5-15-12(16-7)20-13-17-10-3-2-8(14)6-9(10)11(19)18-13/h2-6H,14H2,1H3,(H,17,18,19).
What are the key properties of 6-amino-2-(4-methylpyrimidin-2-yl)sulfanyl-3H-quinazolin-4-one?
6-amino-2-(4-methylpyrimidin-2-yl)sulfanyl-3H-quinazolin-4-one has a molecular weight of 285.33 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(4-methylpyrimidin-2-yl)sulfanyl-3H-quinazolin-4-one is sourced from PubChem (CID 136809651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).