4-[[2-(5-fluorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid

C19H16FN3O2S — CID 143331676

IUPAC4-[[2-(5-fluorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccc(F)s2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H16FN3O2S/c1-3-4-14-11(2)21-18(15-9-10-16(20)26-15)23-17(14)22-13-7-5-12(6-8-13)19(24)25/h3,5-10H,1,4H2,2H3,(H,24,25)(H,21,22,23)
InChIKeyUJPJFYVJLQVOTN-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.82
Rot. Bonds6

About 4-[[2-(5-fluorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid

4-[[2-(5-fluorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 143331676) has the molecular formula C19H16FN3O2S and a molecular weight of 369.42 g/mol. Its IUPAC name is 4-[[2-(5-fluorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(5-fluorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
PubChem CID143331676
Molecular FormulaC19H16FN3O2S
Molecular Weight369.42 g/mol
Exact Mass369.09
IUPAC Name4-[[2-(5-fluorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccc(F)s2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H16FN3O2S/c1-3-4-14-11(2)21-18(15-9-10-16(20)26-15)23-17(14)22-13-7-5-12(6-8-13)19(24)25/h3,5-10H,1,4H2,2H3,(H,24,25)(H,21,22,23)
InChIKeyUJPJFYVJLQVOTN-UHFFFAOYSA-N
XLogP4.82
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(5-fluorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(5-fluorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid (CID 143331676) is 4-[[2-(5-fluorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(5-fluorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(5-fluorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid is C=CCc1c(C)nc(-c2ccc(F)s2)nc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(5-fluorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is UJPJFYVJLQVOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2S/c1-3-4-14-11(2)21-18(15-9-10-16(20)26-15)23-17(14)22-13-7-5-12(6-8-13)19(24)25/h3,5-10H,1,4H2,2H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-[[2-(5-fluorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
4-[[2-(5-fluorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 369.42 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-fluorothiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 143331676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).