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

C18H17FN2O3 — CID 25000908

IUPACethyl 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccco2)=NC1c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O3/c1-3-23-18(22)15-11(2)20-17(14-5-4-10-24-14)21-16(15)12-6-8-13(19)9-7-12/h4-10,16H,3H2,1-2H3,(H,20,21)
InChIKeyUSJSVILZFNQZQS-UHFFFAOYSA-N
MW328.34 g/mol
LogP3.35
Rot. Bonds4

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

ethyl 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 25000908) has the molecular formula C18H17FN2O3 and a molecular weight of 328.34 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID25000908
Molecular FormulaC18H17FN2O3
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Nameethyl 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(c2ccco2)=NC1c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O3/c1-3-23-18(22)15-11(2)20-17(14-5-4-10-24-14)21-16(15)12-6-8-13(19)9-7-12/h4-10,16H,3H2,1-2H3,(H,20,21)
InChIKeyUSJSVILZFNQZQS-UHFFFAOYSA-N
XLogP3.35
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate (CID 25000908) is ethyl 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(c2ccco2)=NC1c1ccc(F)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is USJSVILZFNQZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3/c1-3-23-18(22)15-11(2)20-17(14-5-4-10-24-14)21-16(15)12-6-8-13(19)9-7-12/h4-10,16H,3H2,1-2H3,(H,20,21).
What are the key properties of ethyl 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate?
ethyl 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 328.34 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 25000908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).