ethyl 2-(3-chloroanilino)-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate

C17H18ClN3O3 — CID 58357449

IUPACethyl 2-(3-chloroanilino)-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc(Cl)c2)nc2n(c1=O)CCCC2
InChIInChI=1S/C17H18ClN3O3/c1-2-24-17(23)14-15(19-12-7-5-6-11(18)10-12)20-13-8-3-4-9-21(13)16(14)22/h5-7,10,19H,2-4,8-9H2,1H3
InChIKeyMFIXTUJDZQECJE-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.15
Rot. Bonds4

About ethyl 2-(3-chloroanilino)-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate

ethyl 2-(3-chloroanilino)-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate (PubChem CID 58357449) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is ethyl 2-(3-chloroanilino)-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloroanilino)-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
PubChem CID58357449
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Nameethyl 2-(3-chloroanilino)-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(Nc2cccc(Cl)c2)nc2n(c1=O)CCCC2
InChIInChI=1S/C17H18ClN3O3/c1-2-24-17(23)14-15(19-12-7-5-6-11(18)10-12)20-13-8-3-4-9-21(13)16(14)22/h5-7,10,19H,2-4,8-9H2,1H3
InChIKeyMFIXTUJDZQECJE-UHFFFAOYSA-N
XLogP3.15
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(3-chloroanilino)-5-methyl-1H-pyrazole-4-carboxylate
CID 14500687
2-(3-chloroanilino)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 141363643
ethyl 3-(3-chloroanilino)-6,7-dimethylquinoxaline-2-carboxylate
CID 50764977
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
ethyl 5-(3-chloroanilino)-3-methyl-1,2-thiazole-4-carboxylate
CID 79376080
ethyl 2-anilino-6-bromo-4-chloroquinoline-3-carboxylate
CID 58180803
N-(3-chlorophenyl)-2-ethoxy-4-oxo-6,7,8,9-tetrahydroquinolizine-1-carboxamide
CID 91904502
2-(3-chloroanilino)-9-methyl-4-oxopyrido[1,2-a]pyrimidine-3-carboxylic acid
CID 44612424
ethyl 6-chloro-4-(3-chloroanilino)quinoline-2-carboxylate
CID 46507263
ethyl 2-(3-chloroanilino)benzoate
CID 70679381
ethyl 4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
CID 591709
ethyl 4-anilino-2-chloro-6-methylpyrimidine-5-carboxylate
CID 89416676

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloroanilino)-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 2-(3-chloroanilino)-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate (CID 58357449) is ethyl 2-(3-chloroanilino)-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloroanilino)-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 2-(3-chloroanilino)-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(Nc2cccc(Cl)c2)nc2n(c1=O)CCCC2.
What is the InChIKey of ethyl 2-(3-chloroanilino)-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate?
The InChIKey is MFIXTUJDZQECJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-2-24-17(23)14-15(19-12-7-5-6-11(18)10-12)20-13-8-3-4-9-21(13)16(14)22/h5-7,10,19H,2-4,8-9H2,1H3.
What are the key properties of ethyl 2-(3-chloroanilino)-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate?
ethyl 2-(3-chloroanilino)-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate has a molecular weight of 347.80 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloroanilino)-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 58357449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).