3-bromo-2-(1-chloroethyl)-6-methyl-4H-pyrido[1,2-a]pyrimidine

C11H12BrClN2 — CID 141286853

IUPAC3-bromo-2-(1-chloroethyl)-6-methyl-4H-pyrido[1,2-a]pyrimidine
SMILESCC1=CC=CC2=NC(C(C)Cl)=C(Br)CN12
InChIInChI=1S/C11H12BrClN2/c1-7-4-3-5-10-14-11(8(2)13)9(12)6-15(7)10/h3-5,8H,6H2,1-2H3
InChIKeyNCPPTYLJFJCCIL-UHFFFAOYSA-N
MW287.59 g/mol
LogP3.41
Rot. Bonds1

About 3-bromo-2-(1-chloroethyl)-6-methyl-4H-pyrido[1,2-a]pyrimidine

3-bromo-2-(1-chloroethyl)-6-methyl-4H-pyrido[1,2-a]pyrimidine (PubChem CID 141286853) has the molecular formula C11H12BrClN2 and a molecular weight of 287.59 g/mol. Its IUPAC name is 3-bromo-2-(1-chloroethyl)-6-methyl-4H-pyrido[1,2-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-2-(1-chloroethyl)-6-methyl-4H-pyrido[1,2-a]pyrimidine
PubChem CID141286853
Molecular FormulaC11H12BrClN2
Molecular Weight287.59 g/mol
Exact Mass285.99
IUPAC Name3-bromo-2-(1-chloroethyl)-6-methyl-4H-pyrido[1,2-a]pyrimidine
SMILESCC1=CC=CC2=NC(C(C)Cl)=C(Br)CN12
InChIInChI=1S/C11H12BrClN2/c1-7-4-3-5-10-14-11(8(2)13)9(12)6-15(7)10/h3-5,8H,6H2,1-2H3
InChIKeyNCPPTYLJFJCCIL-UHFFFAOYSA-N
XLogP3.41
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.59
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-bromopropyl)-6-methyl-4H-pyrido[1,2-a]pyrimidine
CID 141286821

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(1-chloroethyl)-6-methyl-4H-pyrido[1,2-a]pyrimidine?
The IUPAC name of 3-bromo-2-(1-chloroethyl)-6-methyl-4H-pyrido[1,2-a]pyrimidine (CID 141286853) is 3-bromo-2-(1-chloroethyl)-6-methyl-4H-pyrido[1,2-a]pyrimidine.
What is the SMILES notation for 3-bromo-2-(1-chloroethyl)-6-methyl-4H-pyrido[1,2-a]pyrimidine?
The canonical SMILES for 3-bromo-2-(1-chloroethyl)-6-methyl-4H-pyrido[1,2-a]pyrimidine is CC1=CC=CC2=NC(C(C)Cl)=C(Br)CN12.
What is the InChIKey of 3-bromo-2-(1-chloroethyl)-6-methyl-4H-pyrido[1,2-a]pyrimidine?
The InChIKey is NCPPTYLJFJCCIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN2/c1-7-4-3-5-10-14-11(8(2)13)9(12)6-15(7)10/h3-5,8H,6H2,1-2H3.
What are the key properties of 3-bromo-2-(1-chloroethyl)-6-methyl-4H-pyrido[1,2-a]pyrimidine?
3-bromo-2-(1-chloroethyl)-6-methyl-4H-pyrido[1,2-a]pyrimidine has a molecular weight of 287.59 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(1-chloroethyl)-6-methyl-4H-pyrido[1,2-a]pyrimidine is sourced from PubChem (CID 141286853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).