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

C16H17N3O2S — CID 648144

IUPAC4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
SMILESC=CCc1c(C)nc(SC)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H17N3O2S/c1-4-5-13-10(2)17-16(22-3)19-14(13)18-12-8-6-11(7-9-12)15(20)21/h4,6-9H,1,5H2,2-3H3,(H,20,21)(H,17,18,19)
InChIKeyIMEKNUNTEWXQJG-UHFFFAOYSA-N
MW315.40 g/mol
LogP3.68
Rot. Bonds6

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

4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 648144) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
PubChem CID648144
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
SMILESC=CCc1c(C)nc(SC)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H17N3O2S/c1-4-5-13-10(2)17-16(22-3)19-14(13)18-12-8-6-11(7-9-12)15(20)21/h4,6-9H,1,5H2,2-3H3,(H,20,21)(H,17,18,19)
InChIKeyIMEKNUNTEWXQJG-UHFFFAOYSA-N
XLogP3.68
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 53.68
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-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid (CID 648144) is 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid is C=CCc1c(C)nc(SC)nc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is IMEKNUNTEWXQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S/c1-4-5-13-10(2)17-16(22-3)19-14(13)18-12-8-6-11(7-9-12)15(20)21/h4,6-9H,1,5H2,2-3H3,(H,20,21)(H,17,18,19).
What are the key properties of 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 315.40 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 648144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).