ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate

C29H21ClN2O3 — CID 5162517

IUPACethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc(-c3ccc(-c4ccccc4)cc3)cc12
InChIInChI=1S/C29H21ClN2O3/c1-2-35-29(34)24-16-27(28(33)22-12-14-23(30)15-13-22)32-18-31-25(17-26(24)32)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-18H,2H2,1H3
InChIKeyPPFYGVCVCVQHNO-UHFFFAOYSA-N
MW480.95 g/mol
LogP6.73
Rot. Bonds6

About ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate

ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate (PubChem CID 5162517) has the molecular formula C29H21ClN2O3 and a molecular weight of 480.95 g/mol. Its IUPAC name is ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
PubChem CID5162517
Molecular FormulaC29H21ClN2O3
Molecular Weight480.95 g/mol
Exact Mass480.12
IUPAC Nameethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc(-c3ccc(-c4ccccc4)cc3)cc12
InChIInChI=1S/C29H21ClN2O3/c1-2-35-29(34)24-16-27(28(33)22-12-14-23(30)15-13-22)32-18-31-25(17-26(24)32)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-18H,2H2,1H3
InChIKeyPPFYGVCVCVQHNO-UHFFFAOYSA-N
XLogP6.73
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.95
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 7-benzoyl-3-(4-methylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 3424246
ethyl 7-benzoyl-3-(4-hydroxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 3461787
2-amino-1-[7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidin-5-yl]ethanone
CID 170860077
ethyl 3-(3-chlorophenyl)-7-(4-cyanobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4104333
ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4280668
ethyl 7-(4-bromobenzoyl)-3-(4-methoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4183130
(5-benzoyl-3-phenylpyrrolo[1,2-c]pyrimidin-7-yl)-(4-phenylphenyl)methanone
CID 4662902
ethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 12018432
ethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4109223
ethyl 3-(4-methylphenyl)-7-(2-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4109670
ethyl 3-(4-fluorophenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 51056800
ethyl 3-(2,4-dimethoxyphenyl)-7-(4-methoxybenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4180564

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate (CID 5162517) is ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate is CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2cnc(-c3ccc(-c4ccccc4)cc3)cc12.
What is the InChIKey of ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
The InChIKey is PPFYGVCVCVQHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClN2O3/c1-2-35-29(34)24-16-27(28(33)22-12-14-23(30)15-13-22)32-18-31-25(17-26(24)32)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-18H,2H2,1H3.
What are the key properties of ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate has a molecular weight of 480.95 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate is sourced from PubChem (CID 5162517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).