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

C14H20N2O3 — CID 155273663

IUPACethyl (5R)-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)NC1[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-UBNQGINQSA-N
MW264.32 g/mol
LogP2.07
Rot. Bonds3

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

ethyl (5R)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 155273663) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl (5R)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (5R)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID155273663
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Nameethyl (5R)-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)NC1[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-UBNQGINQSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (5R)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 155273663) is ethyl (5R)-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)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (5R)-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)NC1[C@@H]1CC=CCC1.
What is the InChIKey of ethyl (5R)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KDRSGAGMGMXZSX-UBNQGINQSA-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)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (5R)-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)-6-[(1S)-cyclohex-3-en-1-yl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 155273663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).