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'}

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Related Compounds

7-amino-6-(2,4-dimethylphenyl)sulfanyl-4H-1,4-benzoxazin-3-one
CID 43479449
7-amino-6-(1,3-thiazol-2-ylsulfanyl)-4H-1,4-benzoxazin-3-one
CID 61219502
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
methyl 2-[(7-amino-3-oxo-4H-1,4-benzoxazin-6-yl)sulfanyl]acetate
CID 43617921
6-amino-7-methyl-4H-1,4-benzoxazin-3-one
CID 16765287
7-amino-6-(1-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one
CID 43524329
7-amino-6-(1-pyridin-4-ylethylamino)-4H-1,4-benzoxazin-3-one
CID 43523996
5-chloro-6-(4-methylpyrimidin-2-yl)sulfanyl-1H-indole-2,3-dione
CID 79335825
7-amino-6-[(3-methyl-4-pyridinyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 114698352
7-amino-6-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-4H-1,4-benzoxazin-3-one
CID 106155204
6-[(2-methyl-4-pyridinyl)oxy]-4H-1,4-benzoxazin-3-one
CID 145481089
7-methyl-1H-pyrido[3,4-b][1,4]oxazin-2-one;molecular hydrogen
CID 145497410

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).