2-[4-[[2-(4,5-dimethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid

C22H23N3O2S — CID 58774889

IUPAC2-[4-[[2-(4,5-dimethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESC=CCc1c(C)nc(-c2cc(C)c(C)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C22H23N3O2S/c1-5-6-18-14(3)23-22(19-11-13(2)15(4)28-19)25-21(18)24-17-9-7-16(8-10-17)12-20(26)27/h5,7-11H,1,6,12H2,2-4H3,(H,26,27)(H,23,24,25)
InChIKeyJYLFEQCVQWVRJC-UHFFFAOYSA-N
MW393.51 g/mol
LogP5.23
Rot. Bonds7

About 2-[4-[[2-(4,5-dimethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[2-(4,5-dimethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 58774889) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-[4-[[2-(4,5-dimethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(4,5-dimethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID58774889
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name2-[4-[[2-(4,5-dimethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESC=CCc1c(C)nc(-c2cc(C)c(C)s2)nc1Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C22H23N3O2S/c1-5-6-18-14(3)23-22(19-11-13(2)15(4)28-19)25-21(18)24-17-9-7-16(8-10-17)12-20(26)27/h5,7-11H,1,6,12H2,2-4H3,(H,26,27)(H,23,24,25)
InChIKeyJYLFEQCVQWVRJC-UHFFFAOYSA-N
XLogP5.23
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.51
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[[2-(4,5-dimethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[[2-[5-(4-methoxyphenoxy)thiophen-2-yl]-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775422
2-[4-[[5,6-diethyl-2-(5-ethylthiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[5-ethyl-2-(5-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[6-ethyl-2-(5-ethylthiophen-2-yl)-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-(5-ethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 161244031
2-[4-[[5-ethyl-2-(5-methoxy-4-methylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775603
2-[4-[[5-ethyl-2-(4-ethylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775424
2-[4-[[2-(5-acetylthiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775497
2-[4-[[2-[5-(dimethylcarbamoyl)thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775610
2-[4-[[5-ethyl-2-(5-methoxycarbonylthiophen-2-yl)-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775437
4-[[6-methyl-5-prop-2-enyl-2-[5-[(Z)-prop-1-enyl]thiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid
CID 58775491
2-[4-[[2-(5-chlorothiophen-2-yl)-6-methyl-5-(methylsulfonylmethyl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775470
2-[4-[[2-[5-[(E)-3,3-dimethylbut-1-enyl]thiophen-2-yl]-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775294
4-[[5,6-diethyl-2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]pyrimidin-4-yl]amino]benzoic acid;2-[4-[[6-ethyl-2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid;2-[4-[[2-[5-[(E)-2-(4-methoxyphenyl)ethenyl]thiophen-2-yl]-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid
CID 159610331
2-[4-[[5-ethyl-6-methyl-2-(5-propan-2-yloxythiophen-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid
CID 58775327

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(4,5-dimethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(4,5-dimethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid (CID 58774889) is 2-[4-[[2-(4,5-dimethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(4,5-dimethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(4,5-dimethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid is C=CCc1c(C)nc(-c2cc(C)c(C)s2)nc1Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-(4,5-dimethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is JYLFEQCVQWVRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-5-6-18-14(3)23-22(19-11-13(2)15(4)28-19)25-21(18)24-17-9-7-16(8-10-17)12-20(26)27/h5,7-11H,1,6,12H2,2-4H3,(H,26,27)(H,23,24,25).
What are the key properties of 2-[4-[[2-(4,5-dimethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-(4,5-dimethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 393.51 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(4,5-dimethylthiophen-2-yl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 58774889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).