4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid

C16H13FN2O3 — CID 90255035

IUPAC4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(F)cc2)N=C(c2ccco2)N1
InChIInChI=1S/C16H13FN2O3/c1-9-13(16(20)21)14(10-4-6-11(17)7-5-10)19-15(18-9)12-3-2-8-22-12/h2-8,14H,1H3,(H,18,19)(H,20,21)
InChIKeyJCMXYKYMUJEFRC-UHFFFAOYSA-N
MW300.29 g/mol
LogP2.87
Rot. Bonds3

About 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid

4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 90255035) has the molecular formula C16H13FN2O3 and a molecular weight of 300.29 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID90255035
Molecular FormulaC16H13FN2O3
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Name4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(F)cc2)N=C(c2ccco2)N1
InChIInChI=1S/C16H13FN2O3/c1-9-13(16(20)21)14(10-4-6-11(17)7-5-10)19-15(18-9)12-3-2-8-22-12/h2-8,14H,1H3,(H,18,19)(H,20,21)
InChIKeyJCMXYKYMUJEFRC-UHFFFAOYSA-N
XLogP2.87
TPSA74.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid (CID 90255035) is 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid is CC1=C(C(=O)O)C(c2ccc(F)cc2)N=C(c2ccco2)N1.
What is the InChIKey of 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is JCMXYKYMUJEFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3/c1-9-13(16(20)21)14(10-4-6-11(17)7-5-10)19-15(18-9)12-3-2-8-22-12/h2-8,14H,1H3,(H,18,19)(H,20,21).
What are the key properties of 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid?
4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 300.29 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-(furan-2-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 90255035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).