diethyl 7-(4-chlorobenzoyl)-3-(2-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate

C26H20ClFN2O5 — CID 51056543

IUPACdiethyl 7-(4-chlorobenzoyl)-3-(2-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2cc(-c3ccccc3F)ncn2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H20ClFN2O5/c1-3-34-25(32)21-20-13-19(17-7-5-6-8-18(17)28)29-14-30(20)23(22(21)26(33)35-4-2)24(31)15-9-11-16(27)12-10-15/h5-14H,3-4H2,1-2H3
InChIKeyJXZAVXTVQWHUER-UHFFFAOYSA-N
MW494.91 g/mol
LogP5.38
Rot. Bonds7

About diethyl 7-(4-chlorobenzoyl)-3-(2-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate

diethyl 7-(4-chlorobenzoyl)-3-(2-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate (PubChem CID 51056543) has the molecular formula C26H20ClFN2O5 and a molecular weight of 494.91 g/mol. Its IUPAC name is diethyl 7-(4-chlorobenzoyl)-3-(2-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 7-(4-chlorobenzoyl)-3-(2-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
PubChem CID51056543
Molecular FormulaC26H20ClFN2O5
Molecular Weight494.91 g/mol
Exact Mass494.10
IUPAC Namediethyl 7-(4-chlorobenzoyl)-3-(2-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
SMILESCCOC(=O)c1c(C(=O)OCC)c2cc(-c3ccccc3F)ncn2c1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H20ClFN2O5/c1-3-34-25(32)21-20-13-19(17-7-5-6-8-18(17)28)29-14-30(20)23(22(21)26(33)35-4-2)24(31)15-9-11-16(27)12-10-15/h5-14H,3-4H2,1-2H3
InChIKeyJXZAVXTVQWHUER-UHFFFAOYSA-N
XLogP5.38
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.91
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 5162517
diethyl 11-(4-chlorobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate
CID 45051509
ethyl 7-benzyl-3-(4-chlorobenzoyl)-2-phenylindolizine-1-carboxylate
CID 51056238
dimethyl 7-benzoyl-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
CID 11451009
ethyl 6-(2-fluorophenyl)-2-methyl-4-phenylpyridine-3-carboxylate
CID 132563026
ethyl 2-(3,5-dichlorophenyl)-6-fluorobenzoate
CID 134623708
ethyl 2-chloro-3,6-difluorobenzoate
CID 46311291
ethyl 1-(3-chlorophenyl)-2-(2-fluorophenyl)imidazole-4-carboxylate
CID 67032137
ethyl 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylpyrazolo[1,5-a]pyridine-3-carboxylate
CID 14892016
ethyl 3-(2-fluorophenyl)-6-oxo-1H-pyridazine-5-carboxylate
CID 121205182
ethyl 7-benzoyl-3-(4-methylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 3424246
ethyl 2,6-difluorobenzoate
CID 519631

Frequently Asked Questions

What is the IUPAC name of diethyl 7-(4-chlorobenzoyl)-3-(2-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate?
The IUPAC name of diethyl 7-(4-chlorobenzoyl)-3-(2-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate (CID 51056543) is diethyl 7-(4-chlorobenzoyl)-3-(2-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate.
What is the SMILES notation for diethyl 7-(4-chlorobenzoyl)-3-(2-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate?
The canonical SMILES for diethyl 7-(4-chlorobenzoyl)-3-(2-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate is CCOC(=O)c1c(C(=O)OCC)c2cc(-c3ccccc3F)ncn2c1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of diethyl 7-(4-chlorobenzoyl)-3-(2-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate?
The InChIKey is JXZAVXTVQWHUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN2O5/c1-3-34-25(32)21-20-13-19(17-7-5-6-8-18(17)28)29-14-30(20)23(22(21)26(33)35-4-2)24(31)15-9-11-16(27)12-10-15/h5-14H,3-4H2,1-2H3.
What are the key properties of diethyl 7-(4-chlorobenzoyl)-3-(2-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate?
diethyl 7-(4-chlorobenzoyl)-3-(2-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate has a molecular weight of 494.91 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 7-(4-chlorobenzoyl)-3-(2-fluorophenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate is sourced from PubChem (CID 51056543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).