ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C23H24N2O5 — CID 4876075

IUPACethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H24N2O5/c1-4-30-22(27)19-15(2)25(14-16-8-6-5-7-9-16)23(28)24-20(19)17-10-12-18(13-11-17)21(26)29-3/h5-13,20H,4,14H2,1-3H3,(H,24,28)
InChIKeyJGFXJEHTIWFKMJ-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.58
Rot. Bonds6

About ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4876075) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID4876075
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Nameethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H24N2O5/c1-4-30-22(27)19-15(2)25(14-16-8-6-5-7-9-16)23(28)24-20(19)17-10-12-18(13-11-17)21(26)29-3/h5-13,20H,4,14H2,1-3H3,(H,24,28)
InChIKeyJGFXJEHTIWFKMJ-UHFFFAOYSA-N
XLogP3.58
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178
ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1217465
methyl 6-(4-benzoyloxyphenyl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5245271
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
3-[4-(3-benzyl-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]propanoic acid
CID 55833932
4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
CID 5461402
4-[[6-(4-chlorophenyl)-4-methyl-2-oxo-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 5461415
ethyl 3-ethyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6613464
methyl (6S)-3-benzyl-6-(3,4-dimethoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192374
ethyl 3-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 19656009
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2363809
benzyl 3-[(4-methoxyphenyl)methyl]-4-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768430

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 4876075) is ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)NC1c1ccc(C(=O)OC)cc1.
What is the InChIKey of ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is JGFXJEHTIWFKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-4-30-22(27)19-15(2)25(14-16-8-6-5-7-9-16)23(28)24-20(19)17-10-12-18(13-11-17)21(26)29-3/h5-13,20H,4,14H2,1-3H3,(H,24,28).
What are the key properties of ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4876075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).