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

C11H13ClN2 — CID 140994832

IUPAC3-(2-chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidine
SMILESCC1=C(CCCl)CN2C=CC=CC2=N1
InChIInChI=1S/C11H13ClN2/c1-9-10(5-6-12)8-14-7-3-2-4-11(14)13-9/h2-4,7H,5-6,8H2,1H3
InChIKeyNPYFELTYBNZVPZ-UHFFFAOYSA-N
MW208.69 g/mol
LogP2.69
Rot. Bonds2

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

3-(2-chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidine (PubChem CID 140994832) has the molecular formula C11H13ClN2 and a molecular weight of 208.69 g/mol. Its IUPAC name is 3-(2-chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidine.

Molecular Properties

Compound Name3-(2-chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidine
PubChem CID140994832
Molecular FormulaC11H13ClN2
Molecular Weight208.69 g/mol
Exact Mass208.08
IUPAC Name3-(2-chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidine
SMILESCC1=C(CCCl)CN2C=CC=CC2=N1
InChIInChI=1S/C11H13ClN2/c1-9-10(5-6-12)8-14-7-3-2-4-11(14)13-9/h2-4,7H,5-6,8H2,1H3
InChIKeyNPYFELTYBNZVPZ-UHFFFAOYSA-N
XLogP2.69
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.69
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidine?
The IUPAC name of 3-(2-chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidine (CID 140994832) is 3-(2-chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidine.
What is the SMILES notation for 3-(2-chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidine?
The canonical SMILES for 3-(2-chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidine is CC1=C(CCCl)CN2C=CC=CC2=N1.
What is the InChIKey of 3-(2-chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidine?
The InChIKey is NPYFELTYBNZVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2/c1-9-10(5-6-12)8-14-7-3-2-4-11(14)13-9/h2-4,7H,5-6,8H2,1H3.
What are the key properties of 3-(2-chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidine?
3-(2-chloroethyl)-2-methyl-4H-pyrido[1,2-a]pyrimidine has a molecular weight of 208.69 g/mol, XLogP of 2.69, 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-4H-pyrido[1,2-a]pyrimidine is sourced from PubChem (CID 140994832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).