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

C20H19N3O2S — CID 54581120

IUPAC4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccc(C)s2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H19N3O2S/c1-4-5-16-13(3)21-19(17-11-6-12(2)26-17)23-18(16)22-15-9-7-14(8-10-15)20(24)25/h4,6-11H,1,5H2,2-3H3,(H,24,25)(H,21,22,23)
InChIKeyUASOFUZZCCDMMA-UHFFFAOYSA-N
MW365.46 g/mol
LogP4.99
Rot. Bonds6

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

4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 54581120) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is 4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
PubChem CID54581120
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC Name4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccc(C)s2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H19N3O2S/c1-4-5-16-13(3)21-19(17-11-6-12(2)26-17)23-18(16)22-15-9-7-14(8-10-15)20(24)25/h4,6-11H,1,5H2,2-3H3,(H,24,25)(H,21,22,23)
InChIKeyUASOFUZZCCDMMA-UHFFFAOYSA-N
XLogP4.99
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid
CID 618348
2-(4-((2-(5-Chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl)amino)phenyl)acetic acid
CID 15951010
4-((5-Allyl-6-methyl-2-phenylpyrimidin-4-yl)amino)benzoic acid
CID 826384
4-(5-Allyl-6-methyl-2-(thiophen-3-yl)pyrimidin-4-ylamino)benzoic acid
CID 15950810
2-(4-(2-(5-Bromothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-ylamino)phenyl)acetic acid
CID 15950948
2-(4-(5-Ethyl-2-(5-fluorothiophen-2-yl)-6-methylpyrimidin-4-ylamino)-3-fluorophenyl)acetic acid
CID 15951076
4-(6-Methyl-2-phenyl-5-propylpyrimidin-4-ylamino)benzoic acid
CID 54579989
4-(5-Isopropyl-6-methyl-2-phenylpyrimidin-4-ylamino)benzoic acid
CID 54580991
2-(4-(5-Allyl-6-methyl-2-(5-methylthiophen-2-yl)pyrimidin-4-ylamino)phenyl)acetic acid
CID 54583103
4-(5-Allyl-2-(5-methoxythiophen-2-yl)-6-methylpyrimidin-4-ylamino)benzoic acid
CID 54583104
2-(4-(2-(4-Bromo-5-methylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-ylamino)phenyl)acetic acid
CID 54583105
4-(5-Allyl-6-methyl-2-(thiophen-2-yl)pyrimidin-4-ylamino)benzoic acid
CID 54585042

Frequently Asked Questions

What is the IUPAC name of 4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid (CID 54581120) is 4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid is C=CCc1c(C)nc(-c2ccc(C)s2)nc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is UASOFUZZCCDMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-4-5-16-13(3)21-19(17-11-6-12(2)26-17)23-18(16)22-15-9-7-14(8-10-15)20(24)25/h4,6-11H,1,5H2,2-3H3,(H,24,25)(H,21,22,23).
What are the key properties of 4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
4-[[6-methyl-2-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 365.46 g/mol, XLogP of 4.99, 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-(5-methylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 54581120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).