5-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine

C12H13ClN4 — CID 156789427

IUPAC5-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine
SMILESCc1ncc(C(C)c2ccnc(Cl)c2)c(N)n1
InChIInChI=1S/C12H13ClN4/c1-7(9-3-4-15-11(13)5-9)10-6-16-8(2)17-12(10)14/h3-7H,1-2H3,(H2,14,16,17)
InChIKeyONERBAKGKDFBAW-UHFFFAOYSA-N
MW248.72 g/mol
LogP2.57
Rot. Bonds2

About 5-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine

5-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine (PubChem CID 156789427) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 5-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine
PubChem CID156789427
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name5-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine
SMILESCc1ncc(C(C)c2ccnc(Cl)c2)c(N)n1
InChIInChI=1S/C12H13ClN4/c1-7(9-3-4-15-11(13)5-9)10-6-16-8(2)17-12(10)14/h3-7H,1-2H3,(H2,14,16,17)
InChIKeyONERBAKGKDFBAW-UHFFFAOYSA-N
XLogP2.57
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 5-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-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 5-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 5-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine (CID 156789427) is 5-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 5-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 5-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine is Cc1ncc(C(C)c2ccnc(Cl)c2)c(N)n1.
What is the InChIKey of 5-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine?
The InChIKey is ONERBAKGKDFBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c1-7(9-3-4-15-11(13)5-9)10-6-16-8(2)17-12(10)14/h3-7H,1-2H3,(H2,14,16,17).
What are the key properties of 5-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine?
5-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 248.72 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chloro-4-pyridinyl)ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 156789427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).