ethyl 4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C15H20N2O3 — CID 130368818

IUPACethyl 4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=C(/C=C\C=C/C)C1NC(=O)NC(C)=C1C(=O)OCC
InChIInChI=1S/C15H20N2O3/c1-5-7-8-9-10(3)13-12(14(18)20-6-2)11(4)16-15(19)17-13/h5,7-9,13H,3,6H2,1-2,4H3,(H2,16,17,19)/b7-5-,9-8-
InChIKeyAUOHZJRFGPWORG-PJHABFGRSA-N
MW276.34 g/mol
LogP2.19
Rot. Bonds5

About ethyl 4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 130368818) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is ethyl 4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID130368818
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nameethyl 4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESC=C(/C=C\C=C/C)C1NC(=O)NC(C)=C1C(=O)OCC
InChIInChI=1S/C15H20N2O3/c1-5-7-8-9-10(3)13-12(14(18)20-6-2)11(4)16-15(19)17-13/h5,7-9,13H,3,6H2,1-2,4H3,(H2,16,17,19)/b7-5-,9-8-
InChIKeyAUOHZJRFGPWORG-PJHABFGRSA-N
XLogP2.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 130368818) is ethyl 4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is C=C(/C=C\C=C/C)C1NC(=O)NC(C)=C1C(=O)OCC.
What is the InChIKey of ethyl 4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AUOHZJRFGPWORG-PJHABFGRSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-5-7-8-9-10(3)13-12(14(18)20-6-2)11(4)16-15(19)17-13/h5,7-9,13H,3,6H2,1-2,4H3,(H2,16,17,19)/b7-5-,9-8-.
What are the key properties of ethyl 4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 276.34 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 130368818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).