4-[(6R)-5-ethoxycarbonyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoate

C22H21N2O6- — CID 2537953

IUPAC4-[(6R)-5-ethoxycarbonyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C(=O)[O-])cc2)C(=O)N[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H22N2O6/c1-4-30-21(27)18-13(2)24(16-9-5-15(6-10-16)20(25)26)22(28)23-19(18)14-7-11-17(29-3)12-8-14/h5-12,19H,4H2,1-3H3,(H,23,28)(H,25,26)/p-1/t19-/m1/s1
InChIKeyDUWLNXGNWJZBSG-LJQANCHMSA-M
MW409.42 g/mol
LogP2.17
Rot. Bonds6

About 4-[(6R)-5-ethoxycarbonyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoate

4-[(6R)-5-ethoxycarbonyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoate (PubChem CID 2537953) has the molecular formula C22H21N2O6- and a molecular weight of 409.42 g/mol. Its IUPAC name is 4-[(6R)-5-ethoxycarbonyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoate.

Molecular Properties

Compound Name4-[(6R)-5-ethoxycarbonyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoate
PubChem CID2537953
Molecular FormulaC22H21N2O6-
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC Name4-[(6R)-5-ethoxycarbonyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C(=O)[O-])cc2)C(=O)N[C@@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H22N2O6/c1-4-30-21(27)18-13(2)24(16-9-5-15(6-10-16)20(25)26)22(28)23-19(18)14-7-11-17(29-3)12-8-14/h5-12,19H,4H2,1-3H3,(H,23,28)(H,25,26)/p-1/t19-/m1/s1
InChIKeyDUWLNXGNWJZBSG-LJQANCHMSA-M
XLogP2.17
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(6R)-5-ethoxycarbonyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-(4-methoxyphenyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 18171059
methyl (6S)-3-(4-methoxyphenyl)-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449338
ethyl (6S)-3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2537865
ethyl 3-(4-chlorophenyl)-6-[4-(4-methoxyphenoxy)-3-nitrophenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4832548
ethyl (6S)-3-(2-hydroxyethyl)-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 672901
ethyl 6-[4-(dimethylamino)phenyl]-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 4565996
diethyl 4-(4-fluorophenyl)-1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
CID 21373629
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178
ethyl 6-(3-ethoxy-4-hydroxyphenyl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615283
3-(5-ethoxycarbonyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidin-3-yl)benzoic acid
CID 139215831
ethyl (6S)-3-cyclopropyl-6-(6-methoxynaphthalen-2-yl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9086174
triethyl 1-(4-methoxyphenyl)-2,6-dimethyl-4H-pyridine-3,4,5-tricarboxylate
CID 102432516

Frequently Asked Questions

What is the IUPAC name of 4-[(6R)-5-ethoxycarbonyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoate?
The IUPAC name of 4-[(6R)-5-ethoxycarbonyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoate (CID 2537953) is 4-[(6R)-5-ethoxycarbonyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoate.
What is the SMILES notation for 4-[(6R)-5-ethoxycarbonyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoate?
The canonical SMILES for 4-[(6R)-5-ethoxycarbonyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoate is CCOC(=O)C1=C(C)N(c2ccc(C(=O)[O-])cc2)C(=O)N[C@@H]1c1ccc(OC)cc1.
What is the InChIKey of 4-[(6R)-5-ethoxycarbonyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoate?
The InChIKey is DUWLNXGNWJZBSG-LJQANCHMSA-M. The full InChI is InChI=1S/C22H22N2O6/c1-4-30-21(27)18-13(2)24(16-9-5-15(6-10-16)20(25)26)22(28)23-19(18)14-7-11-17(29-3)12-8-14/h5-12,19H,4H2,1-3H3,(H,23,28)(H,25,26)/p-1/t19-/m1/s1.
What are the key properties of 4-[(6R)-5-ethoxycarbonyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoate?
4-[(6R)-5-ethoxycarbonyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoate has a molecular weight of 409.42 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6R)-5-ethoxycarbonyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoate is sourced from PubChem (CID 2537953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).