ethyl 4-(2-ethoxy-6-pentadecylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C31H50N2O4 — CID 10436532

IUPACethyl 4-(2-ethoxy-6-pentadecylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OCC)c1C1NC(=O)NC(C)=C1C(=O)OCC
InChIInChI=1S/C31H50N2O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-21-25-22-20-23-26(36-6-2)28(25)29-27(30(34)37-7-3)24(4)32-31(35)33-29/h20,22-23,29H,5-19,21H2,1-4H3,(H2,32,33,35)
InChIKeyRXDCDXXFSYRXPE-UHFFFAOYSA-N
MW514.75 g/mol
LogP7.91
Rot. Bonds19

About ethyl 4-(2-ethoxy-6-pentadecylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(2-ethoxy-6-pentadecylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 10436532) has the molecular formula C31H50N2O4 and a molecular weight of 514.75 g/mol. Its IUPAC name is ethyl 4-(2-ethoxy-6-pentadecylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-ethoxy-6-pentadecylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID10436532
Molecular FormulaC31H50N2O4
Molecular Weight514.75 g/mol
Exact Mass514.38
IUPAC Nameethyl 4-(2-ethoxy-6-pentadecylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OCC)c1C1NC(=O)NC(C)=C1C(=O)OCC
InChIInChI=1S/C31H50N2O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-21-25-22-20-23-26(36-6-2)28(25)29-27(30(34)37-7-3)24(4)32-31(35)33-29/h20,22-23,29H,5-19,21H2,1-4H3,(H2,32,33,35)
InChIKeyRXDCDXXFSYRXPE-UHFFFAOYSA-N
XLogP7.91
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.75
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethoxy-6-pentadecylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-ethoxy-6-pentadecylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 10436532) is ethyl 4-(2-ethoxy-6-pentadecylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-ethoxy-6-pentadecylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-ethoxy-6-pentadecylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCCCCCCCCCCCCc1cccc(OCC)c1C1NC(=O)NC(C)=C1C(=O)OCC.
What is the InChIKey of ethyl 4-(2-ethoxy-6-pentadecylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RXDCDXXFSYRXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N2O4/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-21-25-22-20-23-26(36-6-2)28(25)29-27(30(34)37-7-3)24(4)32-31(35)33-29/h20,22-23,29H,5-19,21H2,1-4H3,(H2,32,33,35).
What are the key properties of ethyl 4-(2-ethoxy-6-pentadecylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(2-ethoxy-6-pentadecylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 514.75 g/mol, XLogP of 7.91, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethoxy-6-pentadecylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 10436532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).