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

C23H18N2O4 — CID 3461787

IUPACethyl 7-benzoyl-3-(4-hydroxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccccc2)n2cnc(-c3ccc(O)cc3)cc12
InChIInChI=1S/C23H18N2O4/c1-2-29-23(28)18-12-21(22(27)16-6-4-3-5-7-16)25-14-24-19(13-20(18)25)15-8-10-17(26)11-9-15/h3-14,26H,2H2,1H3
InChIKeyKLVOTDPKKOAKFC-UHFFFAOYSA-N
MW386.41 g/mol
LogP4.11
Rot. Bonds5

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

ethyl 7-benzoyl-3-(4-hydroxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate (PubChem CID 3461787) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is ethyl 7-benzoyl-3-(4-hydroxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 7-benzoyl-3-(4-hydroxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
PubChem CID3461787
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC Nameethyl 7-benzoyl-3-(4-hydroxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cc(C(=O)c2ccccc2)n2cnc(-c3ccc(O)cc3)cc12
InChIInChI=1S/C23H18N2O4/c1-2-29-23(28)18-12-21(22(27)16-6-4-3-5-7-16)25-14-24-19(13-20(18)25)15-8-10-17(26)11-9-15/h3-14,26H,2H2,1H3
InChIKeyKLVOTDPKKOAKFC-UHFFFAOYSA-N
XLogP4.11
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 7-benzoyl-3-(4-methylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 3424246
ethyl 7-(4-chlorobenzoyl)-3-(4-phenylphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 5162517
ethyl 7-benzoyl-3-(3,4,5-trimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4280668
ethyl 7-benzoyl-3-thiophen-2-ylpyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 12018432
ethyl 7-(4-bromobenzoyl)-3-(4-methoxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4183130
ethyl 3-(4-methylphenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4109223
ethyl 3-(4-fluorophenyl)-7-(3-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 51056800
ethyl 3-(4-methylphenyl)-7-(2-nitrobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4109670
(5-benzoyl-3-phenylpyrrolo[1,2-c]pyrimidin-7-yl)-(4-phenylphenyl)methanone
CID 4662902
ethyl 3-(3-chlorophenyl)-7-(4-cyanobenzoyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate
CID 4104333
ethyl 5-benzoyl-1-methylpyrrolo[1,2-a]imidazole-7-carboxylate
CID 44720421
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-benzoyl-3-(4-hydroxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 7-benzoyl-3-(4-hydroxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate (CID 3461787) is ethyl 7-benzoyl-3-(4-hydroxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 7-benzoyl-3-(4-hydroxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 7-benzoyl-3-(4-hydroxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate is CCOC(=O)c1cc(C(=O)c2ccccc2)n2cnc(-c3ccc(O)cc3)cc12.
What is the InChIKey of ethyl 7-benzoyl-3-(4-hydroxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
The InChIKey is KLVOTDPKKOAKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4/c1-2-29-23(28)18-12-21(22(27)16-6-4-3-5-7-16)25-14-24-19(13-20(18)25)15-8-10-17(26)11-9-15/h3-14,26H,2H2,1H3.
What are the key properties of ethyl 7-benzoyl-3-(4-hydroxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate?
ethyl 7-benzoyl-3-(4-hydroxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate has a molecular weight of 386.41 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-benzoyl-3-(4-hydroxyphenyl)pyrrolo[1,2-c]pyrimidine-5-carboxylate is sourced from PubChem (CID 3461787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).