3-[(5-chloropyrimidin-2-yl)-methylamino]-2-methylpropanenitrile

C9H11ClN4 — CID 79557173

IUPAC3-[(5-chloropyrimidin-2-yl)-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1ncc(Cl)cn1
InChIInChI=1S/C9H11ClN4/c1-7(3-11)6-14(2)9-12-4-8(10)5-13-9/h4-5,7H,6H2,1-2H3
InChIKeyIOBWQQPLHBKZDG-UHFFFAOYSA-N
MW210.67 g/mol
LogP1.73
Rot. Bonds3

About 3-[(5-chloropyrimidin-2-yl)-methylamino]-2-methylpropanenitrile

3-[(5-chloropyrimidin-2-yl)-methylamino]-2-methylpropanenitrile (PubChem CID 79557173) has the molecular formula C9H11ClN4 and a molecular weight of 210.67 g/mol. Its IUPAC name is 3-[(5-chloropyrimidin-2-yl)-methylamino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[(5-chloropyrimidin-2-yl)-methylamino]-2-methylpropanenitrile
PubChem CID79557173
Molecular FormulaC9H11ClN4
Molecular Weight210.67 g/mol
Exact Mass210.07
IUPAC Name3-[(5-chloropyrimidin-2-yl)-methylamino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1ncc(Cl)cn1
InChIInChI=1S/C9H11ClN4/c1-7(3-11)6-14(2)9-12-4-8(10)5-13-9/h4-5,7H,6H2,1-2H3
InChIKeyIOBWQQPLHBKZDG-UHFFFAOYSA-N
XLogP1.73
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.67
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(5-chloropyrimidin-2-yl)-methylamino]-2-methylpropanenitrile 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-[(5-chloropyrimidin-2-yl)-methylamino]-2-methylpropanenitrile?
The IUPAC name of 3-[(5-chloropyrimidin-2-yl)-methylamino]-2-methylpropanenitrile (CID 79557173) is 3-[(5-chloropyrimidin-2-yl)-methylamino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[(5-chloropyrimidin-2-yl)-methylamino]-2-methylpropanenitrile?
The canonical SMILES for 3-[(5-chloropyrimidin-2-yl)-methylamino]-2-methylpropanenitrile is CC(C#N)CN(C)c1ncc(Cl)cn1.
What is the InChIKey of 3-[(5-chloropyrimidin-2-yl)-methylamino]-2-methylpropanenitrile?
The InChIKey is IOBWQQPLHBKZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4/c1-7(3-11)6-14(2)9-12-4-8(10)5-13-9/h4-5,7H,6H2,1-2H3.
What are the key properties of 3-[(5-chloropyrimidin-2-yl)-methylamino]-2-methylpropanenitrile?
3-[(5-chloropyrimidin-2-yl)-methylamino]-2-methylpropanenitrile has a molecular weight of 210.67 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloropyrimidin-2-yl)-methylamino]-2-methylpropanenitrile is sourced from PubChem (CID 79557173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).