5-amino-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzonitrile

C14H12N4O2 — CID 114578692

IUPAC5-amino-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzonitrile
SMILESN#Cc1cc(N)ccc1Oc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C14H12N4O2/c15-7-9-5-10(16)3-4-11(9)20-13-6-12(19)17-14(18-13)8-1-2-8/h3-6,8H,1-2,16H2,(H,17,18,19)
InChIKeyCHMOELHVHJSPEN-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.89
Rot. Bonds3

About 5-amino-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzonitrile

5-amino-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzonitrile (PubChem CID 114578692) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 5-amino-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzonitrile
PubChem CID114578692
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name5-amino-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzonitrile
SMILESN#Cc1cc(N)ccc1Oc1cc(=O)[nH]c(C2CC2)n1
InChIInChI=1S/C14H12N4O2/c15-7-9-5-10(16)3-4-11(9)20-13-6-12(19)17-14(18-13)8-1-2-8/h3-6,8H,1-2,16H2,(H,17,18,19)
InChIKeyCHMOELHVHJSPEN-UHFFFAOYSA-N
XLogP1.89
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzonitrile?
The IUPAC name of 5-amino-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzonitrile (CID 114578692) is 5-amino-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzonitrile.
What is the SMILES notation for 5-amino-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzonitrile?
The canonical SMILES for 5-amino-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzonitrile is N#Cc1cc(N)ccc1Oc1cc(=O)[nH]c(C2CC2)n1.
What is the InChIKey of 5-amino-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzonitrile?
The InChIKey is CHMOELHVHJSPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c15-7-9-5-10(16)3-4-11(9)20-13-6-12(19)17-14(18-13)8-1-2-8/h3-6,8H,1-2,16H2,(H,17,18,19).
What are the key properties of 5-amino-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzonitrile?
5-amino-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzonitrile has a molecular weight of 268.28 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzonitrile is sourced from PubChem (CID 114578692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).