5-(5-phenylpentoxy)pyrimidine-2-carbonitrile

C16H17N3O — CID 118524853

IUPAC5-(5-phenylpentoxy)pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(OCCCCCc2ccccc2)cn1
InChIInChI=1S/C16H17N3O/c17-11-16-18-12-15(13-19-16)20-10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,12-13H,2,5-6,9-10H2
InChIKeyMRGPMRBAMXKEQN-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.14
Rot. Bonds7

About 5-(5-phenylpentoxy)pyrimidine-2-carbonitrile

5-(5-phenylpentoxy)pyrimidine-2-carbonitrile (PubChem CID 118524853) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-(5-phenylpentoxy)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name5-(5-phenylpentoxy)pyrimidine-2-carbonitrile
PubChem CID118524853
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name5-(5-phenylpentoxy)pyrimidine-2-carbonitrile
SMILESN#Cc1ncc(OCCCCCc2ccccc2)cn1
InChIInChI=1S/C16H17N3O/c17-11-16-18-12-15(13-19-16)20-10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,12-13H,2,5-6,9-10H2
InChIKeyMRGPMRBAMXKEQN-UHFFFAOYSA-N
XLogP3.14
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(5-phenylpentoxy)pyrimidine-2-carbonitrile 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-(5-phenylpentoxy)pyrimidine-2-carbonitrile?
The IUPAC name of 5-(5-phenylpentoxy)pyrimidine-2-carbonitrile (CID 118524853) is 5-(5-phenylpentoxy)pyrimidine-2-carbonitrile.
What is the SMILES notation for 5-(5-phenylpentoxy)pyrimidine-2-carbonitrile?
The canonical SMILES for 5-(5-phenylpentoxy)pyrimidine-2-carbonitrile is N#Cc1ncc(OCCCCCc2ccccc2)cn1.
What is the InChIKey of 5-(5-phenylpentoxy)pyrimidine-2-carbonitrile?
The InChIKey is MRGPMRBAMXKEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c17-11-16-18-12-15(13-19-16)20-10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,12-13H,2,5-6,9-10H2.
What are the key properties of 5-(5-phenylpentoxy)pyrimidine-2-carbonitrile?
5-(5-phenylpentoxy)pyrimidine-2-carbonitrile has a molecular weight of 267.33 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-phenylpentoxy)pyrimidine-2-carbonitrile is sourced from PubChem (CID 118524853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).