4-[[6-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid

C19H18N4O2S — CID 54585043

IUPAC4-[[6-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2csc(C)n2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H18N4O2S/c1-4-5-15-11(2)20-18(16-10-26-12(3)21-16)23-17(15)22-14-8-6-13(7-9-14)19(24)25/h4,6-10H,1,5H2,2-3H3,(H,24,25)(H,20,22,23)
InChIKeyPECOMLIPOQECGB-UHFFFAOYSA-N
MW366.45 g/mol
LogP4.39
Rot. Bonds6

About 4-[[6-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid

4-[[6-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 54585043) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 4-[[6-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
PubChem CID54585043
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name4-[[6-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2csc(C)n2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H18N4O2S/c1-4-5-15-11(2)20-18(16-10-26-12(3)21-16)23-17(15)22-14-8-6-13(7-9-14)19(24)25/h4,6-10H,1,5H2,2-3H3,(H,24,25)(H,20,22,23)
InChIKeyPECOMLIPOQECGB-UHFFFAOYSA-N
XLogP4.39
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(2-methyl-1,3-thiazol-4-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid (CID 54585043) is 4-[[6-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid is C=CCc1c(C)nc(-c2csc(C)n2)nc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[6-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is PECOMLIPOQECGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-4-5-15-11(2)20-18(16-10-26-12(3)21-16)23-17(15)22-14-8-6-13(7-9-14)19(24)25/h4,6-10H,1,5H2,2-3H3,(H,24,25)(H,20,22,23).
What are the key properties of 4-[[6-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
4-[[6-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 366.45 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-methyl-2-(2-methyl-1,3-thiazol-4-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 54585043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).