ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C14H20N2O3 — CID 140917667

IUPACethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(C)=NC(=O)N[C@H]1[C@@H]1CC=CCC1
InChIInChI=1S/C14H20N2O3/c1-3-19-13(17)11-9(2)15-14(18)16-12(11)10-7-5-4-6-8-10/h4-5,10-12H,3,6-8H2,1-2H3,(H,16,18)/t10-,11+,12+/m1/s1
InChIKeyKDRSGAGMGMXZSX-WOPDTQHZSA-N
MW264.32 g/mol
LogP2.07
Rot. Bonds3

About ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 140917667) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID140917667
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Nameethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@H]1C(C)=NC(=O)N[C@H]1[C@@H]1CC=CCC1
InChIInChI=1S/C14H20N2O3/c1-3-19-13(17)11-9(2)15-14(18)16-12(11)10-7-5-4-6-8-10/h4-5,10-12H,3,6-8H2,1-2H3,(H,16,18)/t10-,11+,12+/m1/s1
InChIKeyKDRSGAGMGMXZSX-WOPDTQHZSA-N
XLogP2.07
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl (5R)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 155273663
cis-diethyl (1S,3R)-2-[(1R)-cyclohex-3-en-1-yl]-4,6-dioxocyclohexane-1,3-dicarboxylate
CID 98525627
ethyl 6-(3-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91360958
ethyl (3S,4S)-4-[(1S)-cyclohex-3-en-1-yl]-2-oxo-3,4-dihydro-1H-pyrimido[1,2-a]benzimidazole-3-carboxylate
CID 136848733
ethyl 6-(2-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91210558
ethyl 6-(furan-2-yl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90759980
diethyl cyclohept-4-ene-1,2-dicarboxylate
CID 66930380
ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
ethyl 4-methyl-6-(2-methylhex-5-enyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123438757
ethyl 4-ethyl-6-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 123471883
ethyl 6-(3-cyanophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91540393
ethyl (1S,3aS,7aR)-spiro[1,3,3a,4,7,7a-hexahydroindene-2,2'-1,3-dioxolane]-1-carboxylate
CID 10753307

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 140917667) is ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@H]1C(C)=NC(=O)N[C@H]1[C@@H]1CC=CCC1.
What is the InChIKey of ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KDRSGAGMGMXZSX-WOPDTQHZSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-19-13(17)11-9(2)15-14(18)16-12(11)10-7-5-4-6-8-10/h4-5,10-12H,3,6-8H2,1-2H3,(H,16,18)/t10-,11+,12+/m1/s1.
What are the key properties of ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5R,6S)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 140917667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).