3-(2-amino-6-oxo-1H-pyrimidin-4-yl)benzonitrile

C11H8N4O — CID 135581560

IUPAC3-(2-amino-6-oxo-1H-pyrimidin-4-yl)benzonitrile
SMILESN#Cc1cccc(-c2cc(=O)[nH]c(N)n2)c1
InChIInChI=1S/C11H8N4O/c12-6-7-2-1-3-8(4-7)9-5-10(16)15-11(13)14-9/h1-5H,(H3,13,14,15,16)
InChIKeyMZYUWHOVELMRHJ-UHFFFAOYSA-N
MW212.21 g/mol
LogP0.89
Rot. Bonds1

About 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)benzonitrile

3-(2-amino-6-oxo-1H-pyrimidin-4-yl)benzonitrile (PubChem CID 135581560) has the molecular formula C11H8N4O and a molecular weight of 212.21 g/mol. Its IUPAC name is 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(2-amino-6-oxo-1H-pyrimidin-4-yl)benzonitrile
PubChem CID135581560
Molecular FormulaC11H8N4O
Molecular Weight212.21 g/mol
Exact Mass212.07
IUPAC Name3-(2-amino-6-oxo-1H-pyrimidin-4-yl)benzonitrile
SMILESN#Cc1cccc(-c2cc(=O)[nH]c(N)n2)c1
InChIInChI=1S/C11H8N4O/c12-6-7-2-1-3-8(4-7)9-5-10(16)15-11(13)14-9/h1-5H,(H3,13,14,15,16)
InChIKeyMZYUWHOVELMRHJ-UHFFFAOYSA-N
XLogP0.89
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)benzonitrile?
The IUPAC name of 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)benzonitrile (CID 135581560) is 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)benzonitrile?
The canonical SMILES for 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)benzonitrile is N#Cc1cccc(-c2cc(=O)[nH]c(N)n2)c1.
What is the InChIKey of 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)benzonitrile?
The InChIKey is MZYUWHOVELMRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O/c12-6-7-2-1-3-8(4-7)9-5-10(16)15-11(13)14-9/h1-5H,(H3,13,14,15,16).
What are the key properties of 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)benzonitrile?
3-(2-amino-6-oxo-1H-pyrimidin-4-yl)benzonitrile has a molecular weight of 212.21 g/mol, XLogP of 0.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-6-oxo-1H-pyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 135581560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).