3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine

C12H13ClN2 — CID 90084228

IUPAC3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine
SMILESC=C1C(CCCl)=C(C)N=C2C=CC=CN12
InChIInChI=1S/C12H13ClN2/c1-9-11(6-7-13)10(2)15-8-4-3-5-12(15)14-9/h3-5,8H,2,6-7H2,1H3
InChIKeyILMYEMZVRLPCSJ-UHFFFAOYSA-N
MW220.70 g/mol
LogP3.20
Rot. Bonds2

About 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine

3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine (PubChem CID 90084228) has the molecular formula C12H13ClN2 and a molecular weight of 220.70 g/mol. Its IUPAC name is 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine
PubChem CID90084228
Molecular FormulaC12H13ClN2
Molecular Weight220.70 g/mol
Exact Mass220.08
IUPAC Name3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine
SMILESC=C1C(CCCl)=C(C)N=C2C=CC=CN12
InChIInChI=1S/C12H13ClN2/c1-9-11(6-7-13)10(2)15-8-4-3-5-12(15)14-9/h3-5,8H,2,6-7H2,1H3
InChIKeyILMYEMZVRLPCSJ-UHFFFAOYSA-N
XLogP3.20
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.70
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine 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-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine?
The IUPAC name of 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine (CID 90084228) is 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine.
What is the SMILES notation for 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine?
The canonical SMILES for 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine is C=C1C(CCCl)=C(C)N=C2C=CC=CN12.
What is the InChIKey of 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine?
The InChIKey is ILMYEMZVRLPCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2/c1-9-11(6-7-13)10(2)15-8-4-3-5-12(15)14-9/h3-5,8H,2,6-7H2,1H3.
What are the key properties of 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine?
3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine has a molecular weight of 220.70 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-2-methyl-4-methylidenepyrido[1,2-a]pyrimidine is sourced from PubChem (CID 90084228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).