3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid

C26H25N3O2S — CID 59520338

IUPAC3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid
SMILESCC(C)c1ccc(-c2ccnc(N(Cc3cccc(C(=O)O)c3)Cc3cccs3)n2)cc1
InChIInChI=1S/C26H25N3O2S/c1-18(2)20-8-10-21(11-9-20)24-12-13-27-26(28-24)29(17-23-7-4-14-32-23)16-19-5-3-6-22(15-19)25(30)31/h3-15,18H,16-17H2,1-2H3,(H,30,31)
InChIKeyJTLKNEUZMXPOAK-UHFFFAOYSA-N
MW443.57 g/mol
LogP6.23
Rot. Bonds8

About 3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid

3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid (PubChem CID 59520338) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is 3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid
PubChem CID59520338
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC Name3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid
SMILESCC(C)c1ccc(-c2ccnc(N(Cc3cccc(C(=O)O)c3)Cc3cccs3)n2)cc1
InChIInChI=1S/C26H25N3O2S/c1-18(2)20-8-10-21(11-9-20)24-12-13-27-26(28-24)29(17-23-7-4-14-32-23)16-19-5-3-6-22(15-19)25(30)31/h3-15,18H,16-17H2,1-2H3,(H,30,31)
InChIKeyJTLKNEUZMXPOAK-UHFFFAOYSA-N
XLogP6.23
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid (CID 59520338) is 3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid is CC(C)c1ccc(-c2ccnc(N(Cc3cccc(C(=O)O)c3)Cc3cccs3)n2)cc1.
What is the InChIKey of 3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is JTLKNEUZMXPOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-18(2)20-8-10-21(11-9-20)24-12-13-27-26(28-24)29(17-23-7-4-14-32-23)16-19-5-3-6-22(15-19)25(30)31/h3-15,18H,16-17H2,1-2H3,(H,30,31).
What are the key properties of 3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid?
3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 443.57 g/mol, XLogP of 6.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 59520338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).