ethyl 4-(4-fluorophenyl)-6-methyl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate

C28H43FN2O2S — CID 44565446

IUPACethyl 4-(4-fluorophenyl)-6-methyl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCCCCCCCCCCCCSC1=NC(c2ccc(F)cc2)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C28H43FN2O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-21-34-28-30-22(3)25(27(32)33-5-2)26(31-28)23-17-19-24(29)20-18-23/h17-20,26H,4-16,21H2,1-3H3,(H,30,31)
InChIKeyXERCXRGBVQOATO-UHFFFAOYSA-N
MW490.73 g/mol
LogP8.10
Rot. Bonds16

About ethyl 4-(4-fluorophenyl)-6-methyl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate

ethyl 4-(4-fluorophenyl)-6-methyl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 44565446) has the molecular formula C28H43FN2O2S and a molecular weight of 490.73 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-6-methyl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-6-methyl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID44565446
Molecular FormulaC28H43FN2O2S
Molecular Weight490.73 g/mol
Exact Mass490.30
IUPAC Nameethyl 4-(4-fluorophenyl)-6-methyl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCCCCCCCCCCCCCSC1=NC(c2ccc(F)cc2)C(C(=O)OCC)=C(C)N1
InChIInChI=1S/C28H43FN2O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-21-34-28-30-22(3)25(27(32)33-5-2)26(31-28)23-17-19-24(29)20-18-23/h17-20,26H,4-16,21H2,1-3H3,(H,30,31)
InChIKeyXERCXRGBVQOATO-UHFFFAOYSA-N
XLogP8.10
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.73
LogP ≤ 58.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-fluorophenyl)-6-methyl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-6-methyl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate (CID 44565446) is ethyl 4-(4-fluorophenyl)-6-methyl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-6-methyl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-6-methyl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is CCCCCCCCCCCCCCSC1=NC(c2ccc(F)cc2)C(C(=O)OCC)=C(C)N1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-6-methyl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is XERCXRGBVQOATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43FN2O2S/c1-4-6-7-8-9-10-11-12-13-14-15-16-21-34-28-30-22(3)25(27(32)33-5-2)26(31-28)23-17-19-24(29)20-18-23/h17-20,26H,4-16,21H2,1-3H3,(H,30,31).
What are the key properties of ethyl 4-(4-fluorophenyl)-6-methyl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(4-fluorophenyl)-6-methyl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 490.73 g/mol, XLogP of 8.10, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-6-methyl-2-tetradecylsulfanyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 44565446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).