3-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]benzonitrile

C18H13ClN4 — CID 71655648

IUPAC3-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C18H13ClN4/c19-16-6-4-13(5-7-16)12-22-18-21-9-8-17(23-18)15-3-1-2-14(10-15)11-20/h1-10H,12H2,(H,21,22,23)
InChIKeyVARDYLYOVRGDPW-UHFFFAOYSA-N
MW320.78 g/mol
LogP4.28
Rot. Bonds4

About 3-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]benzonitrile

3-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]benzonitrile (PubChem CID 71655648) has the molecular formula C18H13ClN4 and a molecular weight of 320.78 g/mol. Its IUPAC name is 3-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]benzonitrile
PubChem CID71655648
Molecular FormulaC18H13ClN4
Molecular Weight320.78 g/mol
Exact Mass320.08
IUPAC Name3-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C18H13ClN4/c19-16-6-4-13(5-7-16)12-22-18-21-9-8-17(23-18)15-3-1-2-14(10-15)11-20/h1-10H,12H2,(H,21,22,23)
InChIKeyVARDYLYOVRGDPW-UHFFFAOYSA-N
XLogP4.28
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.78
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]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 3-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]benzonitrile (CID 71655648) is 3-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]benzonitrile is N#Cc1cccc(-c2ccnc(NCc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of 3-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]benzonitrile?
The InChIKey is VARDYLYOVRGDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4/c19-16-6-4-13(5-7-16)12-22-18-21-9-8-17(23-18)15-3-1-2-14(10-15)11-20/h1-10H,12H2,(H,21,22,23).
What are the key properties of 3-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]benzonitrile?
3-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]benzonitrile has a molecular weight of 320.78 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chlorophenyl)methylamino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 71655648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).