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

C20H19N3O3S — CID 54583104

IUPAC4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccc(OC)s2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H19N3O3S/c1-4-5-15-12(2)21-19(16-10-11-17(26-3)27-16)23-18(15)22-14-8-6-13(7-9-14)20(24)25/h4,6-11H,1,5H2,2-3H3,(H,24,25)(H,21,22,23)
InChIKeyOSQRMCACOQBPNN-UHFFFAOYSA-N
MW381.46 g/mol
LogP4.69
Rot. Bonds7

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

4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 54583104) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is 4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
PubChem CID54583104
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Name4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccc(OC)s2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H19N3O3S/c1-4-5-15-12(2)21-19(16-10-11-17(26-3)27-16)23-18(15)22-14-8-6-13(7-9-14)20(24)25/h4,6-11H,1,5H2,2-3H3,(H,24,25)(H,21,22,23)
InChIKeyOSQRMCACOQBPNN-UHFFFAOYSA-N
XLogP4.69
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.46
LogP ≤ 54.69
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-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid (CID 54583104) is 4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid is C=CCc1c(C)nc(-c2ccc(OC)s2)nc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is OSQRMCACOQBPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S/c1-4-5-15-12(2)21-19(16-10-11-17(26-3)27-16)23-18(15)22-14-8-6-13(7-9-14)20(24)25/h4,6-11H,1,5H2,2-3H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 381.46 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(5-methoxythiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 54583104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).