dimethyl 7-(3,4-dimethoxybenzoyl)-3-(3,4-dimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate

C28H26N2O9 — CID 4188652

IUPACdimethyl 7-(3,4-dimethoxybenzoyl)-3-(3,4-dimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2cc(-c3ccc(OC)c(OC)c3)ncn2c1C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H26N2O9/c1-34-19-9-7-15(11-21(19)36-3)17-13-18-23(27(32)38-5)24(28(33)39-6)25(30(18)14-29-17)26(31)16-8-10-20(35-2)22(12-16)37-4/h7-14H,1-6H3
InChIKeyWDQCGUHYZDXIIS-UHFFFAOYSA-N
MW534.52 g/mol
LogP3.84
Rot. Bonds9

About dimethyl 7-(3,4-dimethoxybenzoyl)-3-(3,4-dimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate

dimethyl 7-(3,4-dimethoxybenzoyl)-3-(3,4-dimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate (PubChem CID 4188652) has the molecular formula C28H26N2O9 and a molecular weight of 534.52 g/mol. Its IUPAC name is dimethyl 7-(3,4-dimethoxybenzoyl)-3-(3,4-dimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-(3,4-dimethoxybenzoyl)-3-(3,4-dimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
PubChem CID4188652
Molecular FormulaC28H26N2O9
Molecular Weight534.52 g/mol
Exact Mass534.16
IUPAC Namedimethyl 7-(3,4-dimethoxybenzoyl)-3-(3,4-dimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
SMILESCOC(=O)c1c(C(=O)OC)c2cc(-c3ccc(OC)c(OC)c3)ncn2c1C(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C28H26N2O9/c1-34-19-9-7-15(11-21(19)36-3)17-13-18-23(27(32)38-5)24(28(33)39-6)25(30(18)14-29-17)26(31)16-8-10-20(35-2)22(12-16)37-4/h7-14H,1-6H3
InChIKeyWDQCGUHYZDXIIS-UHFFFAOYSA-N
XLogP3.84
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Related Compounds

dimethyl 7-(3,4-dimethoxybenzoyl)-3-(3-methylphenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
CID 4188650
dimethyl 3-(3,4-dimethoxybenzoyl)-7-(dimethylamino)indolizine-1,2-dicarboxylate
CID 118723974
dimethyl 7-benzoyl-3-methylpyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate
CID 11451009
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
4-(3,4-dimethoxyphenyl)benzamide
CID 152593806
4-[6-(3,4-dimethoxyphenyl)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 25121551
methyl 4-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethoxy]benzoate
CID 55841019
methyl 4-(3,4-dimethoxyphenyl)-2-methoxybenzoate
CID 14750800
methyl 5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1124532
(3,4-dimethoxyphenyl)-(1-methylpyrazol-3-yl)methanone
CID 65195639
3-[4-(3,4-dimethoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887229
6-(3,4-dimethoxyphenyl)-2-methylpyridazin-3-one
CID 7659900

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-(3,4-dimethoxybenzoyl)-3-(3,4-dimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate?
The IUPAC name of dimethyl 7-(3,4-dimethoxybenzoyl)-3-(3,4-dimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate (CID 4188652) is dimethyl 7-(3,4-dimethoxybenzoyl)-3-(3,4-dimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate.
What is the SMILES notation for dimethyl 7-(3,4-dimethoxybenzoyl)-3-(3,4-dimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate?
The canonical SMILES for dimethyl 7-(3,4-dimethoxybenzoyl)-3-(3,4-dimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate is COC(=O)c1c(C(=O)OC)c2cc(-c3ccc(OC)c(OC)c3)ncn2c1C(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of dimethyl 7-(3,4-dimethoxybenzoyl)-3-(3,4-dimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate?
The InChIKey is WDQCGUHYZDXIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O9/c1-34-19-9-7-15(11-21(19)36-3)17-13-18-23(27(32)38-5)24(28(33)39-6)25(30(18)14-29-17)26(31)16-8-10-20(35-2)22(12-16)37-4/h7-14H,1-6H3.
What are the key properties of dimethyl 7-(3,4-dimethoxybenzoyl)-3-(3,4-dimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate?
dimethyl 7-(3,4-dimethoxybenzoyl)-3-(3,4-dimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate has a molecular weight of 534.52 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-(3,4-dimethoxybenzoyl)-3-(3,4-dimethoxyphenyl)pyrrolo[1,2-c]pyrimidine-5,6-dicarboxylate is sourced from PubChem (CID 4188652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).