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

C18H24N2O3 — CID 92970738

IUPACethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C18H24N2O3/c1-4-6-12-20-13(3)15(17(21)23-5-2)16(19-18(20)22)14-10-8-7-9-11-14/h7-11,16H,4-6,12H2,1-3H3,(H,19,22)/t16-/m0/s1
InChIKeyLVSVZPGCIUHEQK-INIZCTEOSA-N
MW316.40 g/mol
LogP3.39
Rot. Bonds6

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

ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 92970738) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID92970738
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nameethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OCC)=C1C
InChIInChI=1S/C18H24N2O3/c1-4-6-12-20-13(3)15(17(21)23-5-2)16(19-18(20)22)14-10-8-7-9-11-14/h7-11,16H,4-6,12H2,1-3H3,(H,19,22)/t16-/m0/s1
InChIKeyLVSVZPGCIUHEQK-INIZCTEOSA-N
XLogP3.39
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-ethyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6613464
ethyl (6S)-3-butyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32955023
ethyl 3-butyl-4-methyl-2-oxo-6-thiophen-3-yl-1,6-dihydropyrimidine-5-carboxylate
CID 18171054
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
ethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753486
(6R)-5-acetyl-4-methyl-6-phenyl-3-propyl-1,6-dihydropyrimidin-2-one
CID 8009207
ethyl (6R)-3-(2-hydroxyethyl)-6-(4-hydroxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 672898
ethyl (6R)-6-(4-bromophenyl)-3-(2-hydroxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1279453
propan-2-yl 3-(4-bromobutyl)-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 141398313
ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1217465
4-[6-(2-chlorophenyl)-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]butanoic acid
CID 5461531
ethyl (6R)-6-(4-bromophenyl)-3-(4-methoxy-4-oxobutyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 92852793

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 92970738) is ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)N[C@@H](c2ccccc2)C(C(=O)OCC)=C1C.
What is the InChIKey of ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is LVSVZPGCIUHEQK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-4-6-12-20-13(3)15(17(21)23-5-2)16(19-18(20)22)14-10-8-7-9-11-14/h7-11,16H,4-6,12H2,1-3H3,(H,19,22)/t16-/m0/s1.
What are the key properties of ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 92970738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).