ethyl 8-(4-chlorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate

C17H17ClN2O3 — CID 102368524

IUPACethyl 8-(4-chlorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c2n1CCCN2
InChIInChI=1S/C17H17ClN2O3/c1-2-23-17(22)14-10-13(16-19-8-3-9-20(14)16)15(21)11-4-6-12(18)7-5-11/h4-7,10,19H,2-3,8-9H2,1H3
InChIKeyUTEPDWWLPOPZBU-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.36
Rot. Bonds4

About ethyl 8-(4-chlorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate

ethyl 8-(4-chlorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 102368524) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is ethyl 8-(4-chlorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 8-(4-chlorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
PubChem CID102368524
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Nameethyl 8-(4-chlorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c2n1CCCN2
InChIInChI=1S/C17H17ClN2O3/c1-2-23-17(22)14-10-13(16-19-8-3-9-20(14)16)15(21)11-4-6-12(18)7-5-11/h4-7,10,19H,2-3,8-9H2,1H3
InChIKeyUTEPDWWLPOPZBU-UHFFFAOYSA-N
XLogP3.36
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 8-(4-fluorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 102368525
ethyl 9-benzoyl-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate
CID 177485155
ethyl 6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-9-carboxylate
CID 25067318
(6-methyl-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidin-8-yl)-phenylmethanone
CID 102242065
ethyl 9-(4-chlorobenzoyl)-6-hydroxy-6-(trifluoromethyl)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidine-7-carboxylate
CID 141232214
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
ethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate
CID 102517245
ethyl 3-(2,2,2-trichloroacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate
CID 121390092
10-(4-chlorobenzoyl)-6,8,9-trifluoro-1,2,3,4-tetrahydropyrimido[1,2-a]indole-7-carbonitrile
CID 147645240
ethyl 2-(4-chlorophenyl)-3-piperazin-1-ylprop-2-enoate
CID 56625336
ethyl 4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 135741928
ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 5162517

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(4-chlorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 8-(4-chlorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 102368524) is ethyl 8-(4-chlorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 8-(4-chlorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 8-(4-chlorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate is CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)c2n1CCCN2.
What is the InChIKey of ethyl 8-(4-chlorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is UTEPDWWLPOPZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-2-23-17(22)14-10-13(16-19-8-3-9-20(14)16)15(21)11-4-6-12(18)7-5-11/h4-7,10,19H,2-3,8-9H2,1H3.
What are the key properties of ethyl 8-(4-chlorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
ethyl 8-(4-chlorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 332.79 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(4-chlorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 102368524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).