ethyl 9-benzoyl-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate

C18H18N2O4 — CID 177485155

IUPACethyl 9-benzoyl-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccccc2)c2n(c1=O)CCCN2
InChIInChI=1S/C18H18N2O4/c1-2-24-18(23)14-11-13(15(21)12-7-4-3-5-8-12)16-19-9-6-10-20(16)17(14)22/h3-5,7-8,11,19H,2,6,9-10H2,1H3
InChIKeyWDKUSZQLSVGKKP-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.07
Rot. Bonds4

About ethyl 9-benzoyl-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate

ethyl 9-benzoyl-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate (PubChem CID 177485155) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is ethyl 9-benzoyl-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Nameethyl 9-benzoyl-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate
PubChem CID177485155
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Nameethyl 9-benzoyl-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccccc2)c2n(c1=O)CCCN2
InChIInChI=1S/C18H18N2O4/c1-2-24-18(23)14-11-13(15(21)12-7-4-3-5-8-12)16-19-9-6-10-20(16)17(14)22/h3-5,7-8,11,19H,2,6,9-10H2,1H3
InChIKeyWDKUSZQLSVGKKP-UHFFFAOYSA-N
XLogP2.07
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(6-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-8-yl)-phenylmethanone
CID 102242065
ethyl 8-(4-fluorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 102368525
ethyl 8-(4-chlorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 102368524
ethyl 6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-9-carboxylate
CID 25067318
(8-hydroxy-6,7-dimethoxy-9-methyl-1,2,3,4-tetrahydropyrimido[1,2-a]indol-10-yl)-phenylmethanone
CID 102052820
phenyl(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 135671358
diethyl 1-[(2-chlorophenyl)methyl]-6-oxo-3,4-dihydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarboxylate
CID 71823805
ethyl benzoate;phthalic acid
CID 159584831
ethyl 5-benzoyl-1-methylpyrrolo[1,2-a]imidazole-7-carboxylate
CID 44720421
ethyl 2-benzoylcyclopropene-1-carboxylate
CID 102131953
CID 158970570
CID 158970570
ethyl 6-benzoyl-1H-indole-4-carboxylate
CID 135007756

Frequently Asked Questions

What is the IUPAC name of ethyl 9-benzoyl-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate?
The IUPAC name of ethyl 9-benzoyl-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate (CID 177485155) is ethyl 9-benzoyl-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate.
What is the SMILES notation for ethyl 9-benzoyl-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate?
The canonical SMILES for ethyl 9-benzoyl-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate is CCOC(=O)c1cc(C(=O)c2ccccc2)c2n(c1=O)CCCN2.
What is the InChIKey of ethyl 9-benzoyl-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate?
The InChIKey is WDKUSZQLSVGKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-2-24-18(23)14-11-13(15(21)12-7-4-3-5-8-12)16-19-9-6-10-20(16)17(14)22/h3-5,7-8,11,19H,2,6,9-10H2,1H3.
What are the key properties of ethyl 9-benzoyl-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate?
ethyl 9-benzoyl-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate has a molecular weight of 326.35 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-benzoyl-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 177485155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).