4-[6-(3-ethoxy-4-hydroxyphenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid

C22H22N2O7 — CID 24615262

IUPAC4-[6-(3-ethoxy-4-hydroxyphenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid
SMILESCCOc1cc(C2NC(=O)N(c3ccc(C(=O)O)cc3)C(C)=C2C(=O)OC)ccc1O
InChIInChI=1S/C22H22N2O7/c1-4-31-17-11-14(7-10-16(17)25)19-18(21(28)30-3)12(2)24(22(29)23-19)15-8-5-13(6-9-15)20(26)27/h5-11,19,25H,4H2,1-3H3,(H,23,29)(H,26,27)
InChIKeyXHDAGZMTJAOYOW-UHFFFAOYSA-N
MW426.43 g/mol
LogP3.21
Rot. Bonds6

About 4-[6-(3-ethoxy-4-hydroxyphenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid

4-[6-(3-ethoxy-4-hydroxyphenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid (PubChem CID 24615262) has the molecular formula C22H22N2O7 and a molecular weight of 426.43 g/mol. Its IUPAC name is 4-[6-(3-ethoxy-4-hydroxyphenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(3-ethoxy-4-hydroxyphenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid
PubChem CID24615262
Molecular FormulaC22H22N2O7
Molecular Weight426.43 g/mol
Exact Mass426.14
IUPAC Name4-[6-(3-ethoxy-4-hydroxyphenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid
SMILESCCOc1cc(C2NC(=O)N(c3ccc(C(=O)O)cc3)C(C)=C2C(=O)OC)ccc1O
InChIInChI=1S/C22H22N2O7/c1-4-31-17-11-14(7-10-16(17)25)19-18(21(28)30-3)12(2)24(22(29)23-19)15-8-5-13(6-9-15)20(26)27/h5-11,19,25H,4H2,1-3H3,(H,23,29)(H,26,27)
InChIKeyXHDAGZMTJAOYOW-UHFFFAOYSA-N
XLogP3.21
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[6-(3-ethoxy-4-hydroxyphenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid with MolForge

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Related Compounds

methyl 6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615193
methyl 3-(3,5-dimethylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615329
ethyl 6-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615283
methyl (6R)-6-(3,4-diethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 838262
propan-2-yl (6S)-6-(3-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2321983
methyl 6-(azepan-1-ylmethyl)-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366272
6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-N-(4-methylphenyl)-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxamide
CID 24615230
methyl 3-(4-methoxyphenyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 18171059
methyl 6-(5-bromo-2-hydroxyphenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 46839013
4-[(6R)-5-ethoxycarbonyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoate
CID 2537953
methyl (4S)-6-[[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-4-(3-ethoxy-4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95183798
methyl 3-benzyl-6-(3-ethoxy-4-phenylmethoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 23825882

Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-ethoxy-4-hydroxyphenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid?
The IUPAC name of 4-[6-(3-ethoxy-4-hydroxyphenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid (CID 24615262) is 4-[6-(3-ethoxy-4-hydroxyphenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[6-(3-ethoxy-4-hydroxyphenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid?
The canonical SMILES for 4-[6-(3-ethoxy-4-hydroxyphenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid is CCOc1cc(C2NC(=O)N(c3ccc(C(=O)O)cc3)C(C)=C2C(=O)OC)ccc1O.
What is the InChIKey of 4-[6-(3-ethoxy-4-hydroxyphenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid?
The InChIKey is XHDAGZMTJAOYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O7/c1-4-31-17-11-14(7-10-16(17)25)19-18(21(28)30-3)12(2)24(22(29)23-19)15-8-5-13(6-9-15)20(26)27/h5-11,19,25H,4H2,1-3H3,(H,23,29)(H,26,27).
What are the key properties of 4-[6-(3-ethoxy-4-hydroxyphenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid?
4-[6-(3-ethoxy-4-hydroxyphenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid has a molecular weight of 426.43 g/mol, XLogP of 3.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-ethoxy-4-hydroxyphenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid is sourced from PubChem (CID 24615262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).