4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile

C14H13N3O2 — CID 55237428

IUPAC4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCn2cnccc2=O)cc1
InChIInChI=1S/C14H13N3O2/c15-10-12-2-4-13(5-3-12)19-9-1-8-17-11-16-7-6-14(17)18/h2-7,11H,1,8-9H2
InChIKeyIXMANAJWRSZSOH-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.58
Rot. Bonds5

About 4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile

4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile (PubChem CID 55237428) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile
PubChem CID55237428
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile
SMILESN#Cc1ccc(OCCCn2cnccc2=O)cc1
InChIInChI=1S/C14H13N3O2/c15-10-12-2-4-13(5-3-12)19-9-1-8-17-11-16-7-6-14(17)18/h2-7,11H,1,8-9H2
InChIKeyIXMANAJWRSZSOH-UHFFFAOYSA-N
XLogP1.58
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-[3-(4-aminophenoxy)propyl]pyrimidin-4-one
CID 63768989
3-[2-(6-oxopyrimidin-1-yl)ethoxy]benzonitrile
CID 63768674
3-[2-(4-bromophenoxy)ethyl]pyrimidin-4-one
CID 63769909
3-[2-[4-(2-aminoethyl)phenoxy]ethyl]pyrimidin-4-one
CID 55235489
3-[3-(6-oxopyrimidin-1-yl)propoxy]benzenecarbothioamide
CID 63769527
4-[3-(1,2,4-triazol-1-yl)propoxy]benzonitrile
CID 43289176
3-(5-chloropentyl)pyrimidin-4-one
CID 63768650
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
N-(3-cyanophenyl)-4-(6-oxopyrimidin-1-yl)butanamide
CID 63768672
4-[3-(1,3-dioxoisoindol-2-yl)propoxy]benzonitrile
CID 18960990
4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)propoxy]benzonitrile
CID 43581427
4-[3-(2,3-dioxopiperazin-1-yl)propoxy]benzonitrile
CID 22122214

Frequently Asked Questions

What is the IUPAC name of 4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile?
The IUPAC name of 4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile (CID 55237428) is 4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile is N#Cc1ccc(OCCCn2cnccc2=O)cc1.
What is the InChIKey of 4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile?
The InChIKey is IXMANAJWRSZSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c15-10-12-2-4-13(5-3-12)19-9-1-8-17-11-16-7-6-14(17)18/h2-7,11H,1,8-9H2.
What are the key properties of 4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile?
4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile has a molecular weight of 255.28 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(6-oxopyrimidin-1-yl)propoxy]benzonitrile is sourced from PubChem (CID 55237428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).