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

C22H24N2O4 — CID 1300178

IUPACethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H24N2O4/c1-4-28-21(25)19-15(2)24(14-16-8-6-5-7-9-16)22(26)23-20(19)17-10-12-18(27-3)13-11-17/h5-13,20H,4,14H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeyIEDLQQUDUADEEG-FQEVSTJZSA-N
MW380.44 g/mol
LogP3.80
Rot. Bonds6

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

ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 1300178) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID1300178
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Nameethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C22H24N2O4/c1-4-28-21(25)19-15(2)24(14-16-8-6-5-7-9-16)22(26)23-20(19)17-10-12-18(27-3)13-11-17/h5-13,20H,4,14H2,1-3H3,(H,23,26)/t20-/m0/s1
InChIKeyIEDLQQUDUADEEG-FQEVSTJZSA-N
XLogP3.80
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876075
ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1217465
benzyl 6-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71768429
3-[4-(3-benzyl-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]propanoic acid
CID 55833932
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
ethyl (6S)-3-(2-hydroxyethyl)-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 672901
ethyl 3-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 19656009
methyl 6-(4-benzoyloxyphenyl)-3-benzyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5245271
ethyl 3-ethyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6613464
ethyl 3-benzyl-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18267495

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 1300178) is ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is IEDLQQUDUADEEG-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-4-28-21(25)19-15(2)24(14-16-8-6-5-7-9-16)22(26)23-20(19)17-10-12-18(27-3)13-11-17/h5-13,20H,4,14H2,1-3H3,(H,23,26)/t20-/m0/s1.
What are the key properties of ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 380.44 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 1300178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).