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

C17H17FN2O3 — CID 102368525

IUPACethyl 8-(4-fluorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(F)cc2)c2n1CCCN2
InChIInChI=1S/C17H17FN2O3/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
InChIKeyXXWLPVFDLDNELC-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.85
Rot. Bonds4

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

ethyl 8-(4-fluorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate (PubChem CID 102368525) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is ethyl 8-(4-fluorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 8-(4-fluorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
PubChem CID102368525
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Nameethyl 8-(4-fluorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(F)cc2)c2n1CCCN2
InChIInChI=1S/C17H17FN2O3/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
InChIKeyXXWLPVFDLDNELC-UHFFFAOYSA-N
XLogP2.85
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 8-(4-chlorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate
CID 102368524
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 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 1-(4-fluorobenzoyl)-7-methylpyrrolo[1,2-a]quinoline-3-carboxylate
CID 988020
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
ethyl 5-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxylate
CID 102517245
ethyl 5-(4-fluorobenzoyl)indolizine-7-carboxylate
CID 165114067
(4-fluorophenyl)-(3,5,6-trifluoro-1,4,10-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-8-yl)methanone
CID 147476578
diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 71598928
ethyl 11-(4-fluorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9-carboxylate
CID 5215884

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(4-fluorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 8-(4-fluorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate (CID 102368525) is ethyl 8-(4-fluorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 8-(4-fluorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 8-(4-fluorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate is CCOC(=O)c1cc(C(=O)c2ccc(F)cc2)c2n1CCCN2.
What is the InChIKey of ethyl 8-(4-fluorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
The InChIKey is XXWLPVFDLDNELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/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-fluorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate?
ethyl 8-(4-fluorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate has a molecular weight of 316.33 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(4-fluorobenzoyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 102368525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).