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

C13H9N5O2 — CID 115143543

IUPAC4-[1,3-benzoxazol-6-yl(methyl)amino]-2-oxo-1H-pyrimidine-6-carbonitrile
SMILESCN(c1ccc2ncoc2c1)c1cc(C#N)[nH]c(=O)n1
InChIInChI=1S/C13H9N5O2/c1-18(12-4-8(6-14)16-13(19)17-12)9-2-3-10-11(5-9)20-7-15-10/h2-5,7H,1H3,(H,16,17,19)
InChIKeyXVJQFRORQZHBIK-UHFFFAOYSA-N
MW267.25 g/mol
LogP1.55
Rot. Bonds2

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

4-[1,3-benzoxazol-6-yl(methyl)amino]-2-oxo-1H-pyrimidine-6-carbonitrile (PubChem CID 115143543) has the molecular formula C13H9N5O2 and a molecular weight of 267.25 g/mol. Its IUPAC name is 4-[1,3-benzoxazol-6-yl(methyl)amino]-2-oxo-1H-pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-[1,3-benzoxazol-6-yl(methyl)amino]-2-oxo-1H-pyrimidine-6-carbonitrile
PubChem CID115143543
Molecular FormulaC13H9N5O2
Molecular Weight267.25 g/mol
Exact Mass267.08
IUPAC Name4-[1,3-benzoxazol-6-yl(methyl)amino]-2-oxo-1H-pyrimidine-6-carbonitrile
SMILESCN(c1ccc2ncoc2c1)c1cc(C#N)[nH]c(=O)n1
InChIInChI=1S/C13H9N5O2/c1-18(12-4-8(6-14)16-13(19)17-12)9-2-3-10-11(5-9)20-7-15-10/h2-5,7H,1H3,(H,16,17,19)
InChIKeyXVJQFRORQZHBIK-UHFFFAOYSA-N
XLogP1.55
TPSA98.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.25
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzoxazol-6-yl(methyl)amino]-2-oxo-1H-pyrimidine-6-carbonitrile?
The IUPAC name of 4-[1,3-benzoxazol-6-yl(methyl)amino]-2-oxo-1H-pyrimidine-6-carbonitrile (CID 115143543) is 4-[1,3-benzoxazol-6-yl(methyl)amino]-2-oxo-1H-pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-[1,3-benzoxazol-6-yl(methyl)amino]-2-oxo-1H-pyrimidine-6-carbonitrile?
The canonical SMILES for 4-[1,3-benzoxazol-6-yl(methyl)amino]-2-oxo-1H-pyrimidine-6-carbonitrile is CN(c1ccc2ncoc2c1)c1cc(C#N)[nH]c(=O)n1.
What is the InChIKey of 4-[1,3-benzoxazol-6-yl(methyl)amino]-2-oxo-1H-pyrimidine-6-carbonitrile?
The InChIKey is XVJQFRORQZHBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N5O2/c1-18(12-4-8(6-14)16-13(19)17-12)9-2-3-10-11(5-9)20-7-15-10/h2-5,7H,1H3,(H,16,17,19).
What are the key properties of 4-[1,3-benzoxazol-6-yl(methyl)amino]-2-oxo-1H-pyrimidine-6-carbonitrile?
4-[1,3-benzoxazol-6-yl(methyl)amino]-2-oxo-1H-pyrimidine-6-carbonitrile has a molecular weight of 267.25 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzoxazol-6-yl(methyl)amino]-2-oxo-1H-pyrimidine-6-carbonitrile is sourced from PubChem (CID 115143543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).