4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]-3-fluorobenzoic acid

C19H15ClFN3O2S — CID 143331608

IUPAC4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]-3-fluorobenzoic acid
SMILESC=CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C19H15ClFN3O2S/c1-3-4-12-10(2)22-18(15-7-8-16(20)27-15)24-17(12)23-14-6-5-11(19(25)26)9-13(14)21/h3,5-9H,1,4H2,2H3,(H,25,26)(H,22,23,24)
InChIKeyXNFLGNJHLMNXIH-UHFFFAOYSA-N
MW403.87 g/mol
LogP5.48
Rot. Bonds6

About 4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]-3-fluorobenzoic acid

4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]-3-fluorobenzoic acid (PubChem CID 143331608) has the molecular formula C19H15ClFN3O2S and a molecular weight of 403.87 g/mol. Its IUPAC name is 4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]-3-fluorobenzoic acid
PubChem CID143331608
Molecular FormulaC19H15ClFN3O2S
Molecular Weight403.87 g/mol
Exact Mass403.06
IUPAC Name4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]-3-fluorobenzoic acid
SMILESC=CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(C(=O)O)cc1F
InChIInChI=1S/C19H15ClFN3O2S/c1-3-4-12-10(2)22-18(15-7-8-16(20)27-15)24-17(12)23-14-6-5-11(19(25)26)9-13(14)21/h3,5-9H,1,4H2,2H3,(H,25,26)(H,22,23,24)
InChIKeyXNFLGNJHLMNXIH-UHFFFAOYSA-N
XLogP5.48
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]-3-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]-3-fluorobenzoic acid?
The IUPAC name of 4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]-3-fluorobenzoic acid (CID 143331608) is 4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]-3-fluorobenzoic acid is C=CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]-3-fluorobenzoic acid?
The InChIKey is XNFLGNJHLMNXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN3O2S/c1-3-4-12-10(2)22-18(15-7-8-16(20)27-15)24-17(12)23-14-6-5-11(19(25)26)9-13(14)21/h3,5-9H,1,4H2,2H3,(H,25,26)(H,22,23,24).
What are the key properties of 4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]-3-fluorobenzoic acid?
4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]-3-fluorobenzoic acid has a molecular weight of 403.87 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]-3-fluorobenzoic acid is sourced from PubChem (CID 143331608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).