7-amino-6-(4-methylpyrimidin-2-yl)sulfanyl-4H-1,4-benzoxazin-3-one

C13H12N4O2S — CID 62267305

IUPAC7-amino-6-(4-methylpyrimidin-2-yl)sulfanyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccnc(Sc2cc3c(cc2N)OCC(=O)N3)n1
InChIInChI=1S/C13H12N4O2S/c1-7-2-3-15-13(16-7)20-11-5-9-10(4-8(11)14)19-6-12(18)17-9/h2-5H,6,14H2,1H3,(H,17,18)
InChIKeyIZXLLYXSBZHION-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.85
Rot. Bonds2

About 7-amino-6-(4-methylpyrimidin-2-yl)sulfanyl-4H-1,4-benzoxazin-3-one

7-amino-6-(4-methylpyrimidin-2-yl)sulfanyl-4H-1,4-benzoxazin-3-one (PubChem CID 62267305) has the molecular formula C13H12N4O2S and a molecular weight of 288.33 g/mol. Its IUPAC name is 7-amino-6-(4-methylpyrimidin-2-yl)sulfanyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-amino-6-(4-methylpyrimidin-2-yl)sulfanyl-4H-1,4-benzoxazin-3-one
PubChem CID62267305
Molecular FormulaC13H12N4O2S
Molecular Weight288.33 g/mol
Exact Mass288.07
IUPAC Name7-amino-6-(4-methylpyrimidin-2-yl)sulfanyl-4H-1,4-benzoxazin-3-one
SMILESCc1ccnc(Sc2cc3c(cc2N)OCC(=O)N3)n1
InChIInChI=1S/C13H12N4O2S/c1-7-2-3-15-13(16-7)20-11-5-9-10(4-8(11)14)19-6-12(18)17-9/h2-5H,6,14H2,1H3,(H,17,18)
InChIKeyIZXLLYXSBZHION-UHFFFAOYSA-N
XLogP1.85
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-amino-6-(4-methylpyrimidin-2-yl)sulfanyl-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(4-methylpyrimidin-2-yl)sulfanyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-amino-6-(4-methylpyrimidin-2-yl)sulfanyl-4H-1,4-benzoxazin-3-one (CID 62267305) is 7-amino-6-(4-methylpyrimidin-2-yl)sulfanyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-amino-6-(4-methylpyrimidin-2-yl)sulfanyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-amino-6-(4-methylpyrimidin-2-yl)sulfanyl-4H-1,4-benzoxazin-3-one is Cc1ccnc(Sc2cc3c(cc2N)OCC(=O)N3)n1.
What is the InChIKey of 7-amino-6-(4-methylpyrimidin-2-yl)sulfanyl-4H-1,4-benzoxazin-3-one?
The InChIKey is IZXLLYXSBZHION-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2S/c1-7-2-3-15-13(16-7)20-11-5-9-10(4-8(11)14)19-6-12(18)17-9/h2-5H,6,14H2,1H3,(H,17,18).
What are the key properties of 7-amino-6-(4-methylpyrimidin-2-yl)sulfanyl-4H-1,4-benzoxazin-3-one?
7-amino-6-(4-methylpyrimidin-2-yl)sulfanyl-4H-1,4-benzoxazin-3-one has a molecular weight of 288.33 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(4-methylpyrimidin-2-yl)sulfanyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 62267305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).