3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione

C11H13ClN2O2 — CID 44602516

IUPAC3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione
SMILESCc1nc2n(c(=O)c1CCCl)CCCC2=O
InChIInChI=1S/C11H13ClN2O2/c1-7-8(4-5-12)11(16)14-6-2-3-9(15)10(14)13-7/h2-6H2,1H3
InChIKeyVGPXOUAVKJQFNG-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.31
Rot. Bonds2

About 3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione

3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione (PubChem CID 44602516) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione.

Molecular Properties

Compound Name3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione
PubChem CID44602516
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione
SMILESCc1nc2n(c(=O)c1CCCl)CCCC2=O
InChIInChI=1S/C11H13ClN2O2/c1-7-8(4-5-12)11(16)14-6-2-3-9(15)10(14)13-7/h2-6H2,1H3
InChIKeyVGPXOUAVKJQFNG-UHFFFAOYSA-N
XLogP1.31
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione?
The IUPAC name of 3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione (CID 44602516) is 3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione.
What is the SMILES notation for 3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione?
The canonical SMILES for 3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione is Cc1nc2n(c(=O)c1CCCl)CCCC2=O.
What is the InChIKey of 3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione?
The InChIKey is VGPXOUAVKJQFNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-7-8(4-5-12)11(16)14-6-2-3-9(15)10(14)13-7/h2-6H2,1H3.
What are the key properties of 3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione?
3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione has a molecular weight of 240.69 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-2-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-4,9-dione is sourced from PubChem (CID 44602516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).