4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]benzoic acid

C19H17N3O2S — CID 54585042

IUPAC4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2cccs2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H17N3O2S/c1-3-5-15-12(2)20-18(16-6-4-11-25-16)22-17(15)21-14-9-7-13(8-10-14)19(23)24/h3-4,6-11H,1,5H2,2H3,(H,23,24)(H,20,21,22)
InChIKeySYBOCZJFEMYMOY-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.68
Rot. Bonds6

About 4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]benzoic acid

4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 54585042) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is 4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]benzoic acid
PubChem CID54585042
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC Name4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2cccs2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H17N3O2S/c1-3-5-15-12(2)20-18(16-6-4-11-25-16)22-17(15)21-14-9-7-13(8-10-14)19(23)24/h3-4,6-11H,1,5H2,2H3,(H,23,24)(H,20,21,22)
InChIKeySYBOCZJFEMYMOY-UHFFFAOYSA-N
XLogP4.68
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.68
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-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]benzoic acid (CID 54585042) is 4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]benzoic acid is C=CCc1c(C)nc(-c2cccs2)nc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is SYBOCZJFEMYMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-3-5-15-12(2)20-18(16-6-4-11-25-16)22-17(15)21-14-9-7-13(8-10-14)19(23)24/h3-4,6-11H,1,5H2,2H3,(H,23,24)(H,20,21,22).
What are the key properties of 4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]benzoic acid?
4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 351.43 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-5-prop-2-enyl-2-thiophen-2-ylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 54585042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).