4-(2-chloro-6-fluorophenyl)-3-ethyl-6-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid

C19H16ClFN2O2S — CID 19982042

IUPAC4-(2-chloro-6-fluorophenyl)-3-ethyl-6-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCCN1C(=S)NC(c2ccccc2)=C(C(=O)O)C1c1c(F)cccc1Cl
InChIInChI=1S/C19H16ClFN2O2S/c1-2-23-17(14-12(20)9-6-10-13(14)21)15(18(24)25)16(22-19(23)26)11-7-4-3-5-8-11/h3-10,17H,2H2,1H3,(H,22,26)(H,24,25)
InChIKeyXDVIWGGSTQUIAJ-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.23
Rot. Bonds4

About 4-(2-chloro-6-fluorophenyl)-3-ethyl-6-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid

4-(2-chloro-6-fluorophenyl)-3-ethyl-6-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid (PubChem CID 19982042) has the molecular formula C19H16ClFN2O2S and a molecular weight of 390.87 g/mol. Its IUPAC name is 4-(2-chloro-6-fluorophenyl)-3-ethyl-6-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(2-chloro-6-fluorophenyl)-3-ethyl-6-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid
PubChem CID19982042
Molecular FormulaC19H16ClFN2O2S
Molecular Weight390.87 g/mol
Exact Mass390.06
IUPAC Name4-(2-chloro-6-fluorophenyl)-3-ethyl-6-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid
SMILESCCN1C(=S)NC(c2ccccc2)=C(C(=O)O)C1c1c(F)cccc1Cl
InChIInChI=1S/C19H16ClFN2O2S/c1-2-23-17(14-12(20)9-6-10-13(14)21)15(18(24)25)16(22-19(23)26)11-7-4-3-5-8-11/h3-10,17H,2H2,1H3,(H,22,26)(H,24,25)
InChIKeyXDVIWGGSTQUIAJ-UHFFFAOYSA-N
XLogP4.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-6-fluorophenyl)-3-ethyl-6-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid?
The IUPAC name of 4-(2-chloro-6-fluorophenyl)-3-ethyl-6-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid (CID 19982042) is 4-(2-chloro-6-fluorophenyl)-3-ethyl-6-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(2-chloro-6-fluorophenyl)-3-ethyl-6-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(2-chloro-6-fluorophenyl)-3-ethyl-6-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid is CCN1C(=S)NC(c2ccccc2)=C(C(=O)O)C1c1c(F)cccc1Cl.
What is the InChIKey of 4-(2-chloro-6-fluorophenyl)-3-ethyl-6-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid?
The InChIKey is XDVIWGGSTQUIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O2S/c1-2-23-17(14-12(20)9-6-10-13(14)21)15(18(24)25)16(22-19(23)26)11-7-4-3-5-8-11/h3-10,17H,2H2,1H3,(H,22,26)(H,24,25).
What are the key properties of 4-(2-chloro-6-fluorophenyl)-3-ethyl-6-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid?
4-(2-chloro-6-fluorophenyl)-3-ethyl-6-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid has a molecular weight of 390.87 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-6-fluorophenyl)-3-ethyl-6-phenyl-2-sulfanylidene-1,4-dihydropyrimidine-5-carboxylic acid is sourced from PubChem (CID 19982042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).