2-methyl-6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbonitrile

C13H8N4O2 — CID 116857937

IUPAC2-methyl-6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbonitrile
SMILESCc1nc(C#N)cc(-c2ccc3oc(=O)[nH]c3c2)n1
InChIInChI=1S/C13H8N4O2/c1-7-15-9(6-14)5-10(16-7)8-2-3-12-11(4-8)17-13(18)19-12/h2-5H,1H3,(H,17,18)
InChIKeyFXGBRYNFXTWREQ-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.76
Rot. Bonds1

About 2-methyl-6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbonitrile

2-methyl-6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbonitrile (PubChem CID 116857937) has the molecular formula C13H8N4O2 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2-methyl-6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-methyl-6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbonitrile
PubChem CID116857937
Molecular FormulaC13H8N4O2
Molecular Weight252.23 g/mol
Exact Mass252.06
IUPAC Name2-methyl-6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbonitrile
SMILESCc1nc(C#N)cc(-c2ccc3oc(=O)[nH]c3c2)n1
InChIInChI=1S/C13H8N4O2/c1-7-15-9(6-14)5-10(16-7)8-2-3-12-11(4-8)17-13(18)19-12/h2-5H,1H3,(H,17,18)
InChIKeyFXGBRYNFXTWREQ-UHFFFAOYSA-N
XLogP1.76
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3,4-dimethylphenyl)-2-methylpyrimidine-4-carbonitrile
CID 116857855
2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidin-2-yl]acetonitrile
CID 116901030
6-(3-fluoro-4-methylphenyl)-2-methylpyrimidine-4-carbonitrile
CID 121206725
5-(2-bromo-1,3-thiazol-4-yl)-3H-1,3-benzoxazol-2-one
CID 116968071
5-[2-[2-(methylamino)ethyl]-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 98033764
5-pyridin-4-yl-3H-1,3-benzoxazol-2-one
CID 12851329
5-[2-(1-hydroxyethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 116867590
5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 116970352
N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 39072446
5-(2,5-dimethylphenyl)-3H-1,3-benzoxazol-2-one
CID 82084268
5-[2-(sulfanylmethyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
CID 116900382
6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde
CID 116857787

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbonitrile?
The IUPAC name of 2-methyl-6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbonitrile (CID 116857937) is 2-methyl-6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-methyl-6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-methyl-6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbonitrile is Cc1nc(C#N)cc(-c2ccc3oc(=O)[nH]c3c2)n1.
What is the InChIKey of 2-methyl-6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbonitrile?
The InChIKey is FXGBRYNFXTWREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O2/c1-7-15-9(6-14)5-10(16-7)8-2-3-12-11(4-8)17-13(18)19-12/h2-5H,1H3,(H,17,18).
What are the key properties of 2-methyl-6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbonitrile?
2-methyl-6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbonitrile has a molecular weight of 252.23 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 116857937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).