2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidin-2-yl]acetonitrile

C13H8N4O2 — CID 116901030

IUPAC2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidin-2-yl]acetonitrile
SMILESN#CCc1nccc(-c2ccc3oc(=O)[nH]c3c2)n1
InChIInChI=1S/C13H8N4O2/c14-5-3-12-15-6-4-9(16-12)8-1-2-11-10(7-8)17-13(18)19-11/h1-2,4,6-7H,3H2,(H,17,18)
InChIKeyGRQSBUQIOODKDD-UHFFFAOYSA-N
MW252.23 g/mol
LogP1.64
Rot. Bonds2

About 2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidin-2-yl]acetonitrile

2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidin-2-yl]acetonitrile (PubChem CID 116901030) has the molecular formula C13H8N4O2 and a molecular weight of 252.23 g/mol. Its IUPAC name is 2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidin-2-yl]acetonitrile
PubChem CID116901030
Molecular FormulaC13H8N4O2
Molecular Weight252.23 g/mol
Exact Mass252.06
IUPAC Name2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidin-2-yl]acetonitrile
SMILESN#CCc1nccc(-c2ccc3oc(=O)[nH]c3c2)n1
InChIInChI=1S/C13H8N4O2/c14-5-3-12-15-6-4-9(16-12)8-1-2-11-10(7-8)17-13(18)19-11/h1-2,4,6-7H,3H2,(H,17,18)
InChIKeyGRQSBUQIOODKDD-UHFFFAOYSA-N
XLogP1.64
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(sulfanylmethyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
CID 116900382
5-[2-(2-oxopropyl)pyrimidin-4-yl]-3H-1,3-benzoxazol-2-one
CID 116901601
2-[4-(3,4-dichlorophenyl)pyrimidin-2-yl]acetonitrile
CID 116901038
2-[4-(3,4-dimethylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900946
2-[4-(3,4-difluorophenyl)pyrimidin-2-yl]acetonitrile
CID 116900984
2-[4-(4-methylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900942
2-methyl-6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbonitrile
CID 116857937
5-pyridin-4-yl-3H-1,3-benzoxazol-2-one
CID 12851329
2-[4-(4-ethylphenyl)pyrimidin-2-yl]acetonitrile
CID 116900943
5-(2-bromo-1,3-thiazol-4-yl)-3H-1,3-benzoxazol-2-one
CID 116968071
5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 116970352
6-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidine-4-carbaldehyde
CID 116857787

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidin-2-yl]acetonitrile?
The IUPAC name of 2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidin-2-yl]acetonitrile (CID 116901030) is 2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidin-2-yl]acetonitrile is N#CCc1nccc(-c2ccc3oc(=O)[nH]c3c2)n1.
What is the InChIKey of 2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidin-2-yl]acetonitrile?
The InChIKey is GRQSBUQIOODKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O2/c14-5-3-12-15-6-4-9(16-12)8-1-2-11-10(7-8)17-13(18)19-11/h1-2,4,6-7H,3H2,(H,17,18).
What are the key properties of 2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidin-2-yl]acetonitrile?
2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidin-2-yl]acetonitrile has a molecular weight of 252.23 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)pyrimidin-2-yl]acetonitrile is sourced from PubChem (CID 116901030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).