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

C27H45ClN2O3 — CID 71478264

IUPAC[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCCl)c2=O
InChIInChI=1S/C27H45ClN2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25(31)33-24-17-16-21-30-26(24)29-22(2)23(19-20-28)27(30)32/h24H,3-21H2,1-2H3
InChIKeyYEJHFWQKCVXYOT-UHFFFAOYSA-N
MW481.12 g/mol
LogP7.19
Rot. Bonds17

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

[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoate (PubChem CID 71478264) has the molecular formula C27H45ClN2O3 and a molecular weight of 481.12 g/mol. Its IUPAC name is [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoate.

Molecular Properties

Compound Name[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoate
PubChem CID71478264
Molecular FormulaC27H45ClN2O3
Molecular Weight481.12 g/mol
Exact Mass480.31
IUPAC Name[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCCl)c2=O
InChIInChI=1S/C27H45ClN2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25(31)33-24-17-16-21-30-26(24)29-22(2)23(19-20-28)27(30)32/h24H,3-21H2,1-2H3
InChIKeyYEJHFWQKCVXYOT-UHFFFAOYSA-N
XLogP7.19
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.12
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoate?
The IUPAC name of [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoate (CID 71478264) is [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoate.
What is the SMILES notation for [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoate?
The canonical SMILES for [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCCl)c2=O.
What is the InChIKey of [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoate?
The InChIKey is YEJHFWQKCVXYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45ClN2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-25(31)33-24-17-16-21-30-26(24)29-22(2)23(19-20-28)27(30)32/h24H,3-21H2,1-2H3.
What are the key properties of [3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoate?
[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] hexadecanoate has a molecular weight of 481.12 g/mol, XLogP of 7.19, 17 rotatable bonds, 0 hydrogen bond donors, and 5 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] hexadecanoate is sourced from PubChem (CID 71478264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).