2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine

C9H11ClN6 — CID 80688951

IUPAC2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine
SMILESCn1cnc(CCNc2ccnc(Cl)n2)n1
InChIInChI=1S/C9H11ClN6/c1-16-6-13-8(15-16)3-4-11-7-2-5-12-9(10)14-7/h2,5-6H,3-4H2,1H3,(H,11,12,14)
InChIKeyNCLZIUHCASXNQX-UHFFFAOYSA-N
MW238.68 g/mol
LogP0.91
Rot. Bonds4

About 2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine

2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine (PubChem CID 80688951) has the molecular formula C9H11ClN6 and a molecular weight of 238.68 g/mol. Its IUPAC name is 2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine
PubChem CID80688951
Molecular FormulaC9H11ClN6
Molecular Weight238.68 g/mol
Exact Mass238.07
IUPAC Name2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine
SMILESCn1cnc(CCNc2ccnc(Cl)n2)n1
InChIInChI=1S/C9H11ClN6/c1-16-6-13-8(15-16)3-4-11-7-2-5-12-9(10)14-7/h2,5-6H,3-4H2,1H3,(H,11,12,14)
InChIKeyNCLZIUHCASXNQX-UHFFFAOYSA-N
XLogP0.91
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.68
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine 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 2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine (CID 80688951) is 2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine is Cn1cnc(CCNc2ccnc(Cl)n2)n1.
What is the InChIKey of 2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine?
The InChIKey is NCLZIUHCASXNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN6/c1-16-6-13-8(15-16)3-4-11-7-2-5-12-9(10)14-7/h2,5-6H,3-4H2,1H3,(H,11,12,14).
What are the key properties of 2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine?
2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine has a molecular weight of 238.68 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(1-methyl-1,2,4-triazol-3-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 80688951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).