4-chloro-6-(1-phenylethylamino)pyrimidine-5-carbonitrile

C13H11ClN4 — CID 87643070

IUPAC4-chloro-6-(1-phenylethylamino)pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(Cl)c1C#N)c1ccccc1
InChIInChI=1S/C13H11ClN4/c1-9(10-5-3-2-4-6-10)18-13-11(7-15)12(14)16-8-17-13/h2-6,8-9H,1H3,(H,16,17,18)
InChIKeyZAVFFMQRTWGWGN-UHFFFAOYSA-N
MW258.71 g/mol
LogP3.17
Rot. Bonds3

About 4-chloro-6-(1-phenylethylamino)pyrimidine-5-carbonitrile

4-chloro-6-(1-phenylethylamino)pyrimidine-5-carbonitrile (PubChem CID 87643070) has the molecular formula C13H11ClN4 and a molecular weight of 258.71 g/mol. Its IUPAC name is 4-chloro-6-(1-phenylethylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-6-(1-phenylethylamino)pyrimidine-5-carbonitrile
PubChem CID87643070
Molecular FormulaC13H11ClN4
Molecular Weight258.71 g/mol
Exact Mass258.07
IUPAC Name4-chloro-6-(1-phenylethylamino)pyrimidine-5-carbonitrile
SMILESCC(Nc1ncnc(Cl)c1C#N)c1ccccc1
InChIInChI=1S/C13H11ClN4/c1-9(10-5-3-2-4-6-10)18-13-11(7-15)12(14)16-8-17-13/h2-6,8-9H,1H3,(H,16,17,18)
InChIKeyZAVFFMQRTWGWGN-UHFFFAOYSA-N
XLogP3.17
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-chloro-6-(1-phenylethylamino)pyrimidine-5-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 4-chloro-6-(1-phenylethylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-chloro-6-(1-phenylethylamino)pyrimidine-5-carbonitrile (CID 87643070) is 4-chloro-6-(1-phenylethylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-chloro-6-(1-phenylethylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-chloro-6-(1-phenylethylamino)pyrimidine-5-carbonitrile is CC(Nc1ncnc(Cl)c1C#N)c1ccccc1.
What is the InChIKey of 4-chloro-6-(1-phenylethylamino)pyrimidine-5-carbonitrile?
The InChIKey is ZAVFFMQRTWGWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4/c1-9(10-5-3-2-4-6-10)18-13-11(7-15)12(14)16-8-17-13/h2-6,8-9H,1H3,(H,16,17,18).
What are the key properties of 4-chloro-6-(1-phenylethylamino)pyrimidine-5-carbonitrile?
4-chloro-6-(1-phenylethylamino)pyrimidine-5-carbonitrile has a molecular weight of 258.71 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(1-phenylethylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 87643070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).