[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate

C12H17ClN2O4S — CID 118369212

IUPAC[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate
SMILESCc1nc2n(c(=O)c1CCCl)CCCC2OS(C)(=O)=O
InChIInChI=1S/C12H17ClN2O4S/c1-8-9(5-6-13)12(16)15-7-3-4-10(11(15)14-8)19-20(2,17)18/h10H,3-7H2,1-2H3
InChIKeyRRIDEUCMHOUPMQ-UHFFFAOYSA-N
MW320.80 g/mol
LogP1.14
Rot. Bonds4

About [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate

[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate (PubChem CID 118369212) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate.

Molecular Properties

Compound Name[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate
PubChem CID118369212
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Name[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate
SMILESCc1nc2n(c(=O)c1CCCl)CCCC2OS(C)(=O)=O
InChIInChI=1S/C12H17ClN2O4S/c1-8-9(5-6-13)12(16)15-7-3-4-10(11(15)14-8)19-20(2,17)18/h10H,3-7H2,1-2H3
InChIKeyRRIDEUCMHOUPMQ-UHFFFAOYSA-N
XLogP1.14
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate?
The IUPAC name of [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate (CID 118369212) is [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate.
What is the SMILES notation for [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate?
The canonical SMILES for [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate is Cc1nc2n(c(=O)c1CCCl)CCCC2OS(C)(=O)=O.
What is the InChIKey of [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate?
The InChIKey is RRIDEUCMHOUPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S/c1-8-9(5-6-13)12(16)15-7-3-4-10(11(15)14-8)19-20(2,17)18/h10H,3-7H2,1-2H3.
What are the key properties of [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate?
[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate has a molecular weight of 320.80 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate is sourced from PubChem (CID 118369212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).