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

C26H26ClN3O2S — CID 68647988

IUPAC3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid;hydrochloride
SMILESCC(C)c1ccc(-c2ccnc(N(Cc3cccc(C(=O)O)c3)Cc3cccs3)n2)cc1.Cl
InChIInChI=1S/C26H25N3O2S.ClH/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);1H
InChIKeyUGPNLYLWSVEJLG-UHFFFAOYSA-N
MW480.03 g/mol
LogP6.66
Rot. Bonds8

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

3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid;hydrochloride (PubChem CID 68647988) has the molecular formula C26H26ClN3O2S and a molecular weight of 480.03 g/mol. Its IUPAC name is 3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid;hydrochloride
PubChem CID68647988
Molecular FormulaC26H26ClN3O2S
Molecular Weight480.03 g/mol
Exact Mass479.14
IUPAC Name3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid;hydrochloride
SMILESCC(C)c1ccc(-c2ccnc(N(Cc3cccc(C(=O)O)c3)Cc3cccs3)n2)cc1.Cl
InChIInChI=1S/C26H25N3O2S.ClH/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);1H
InChIKeyUGPNLYLWSVEJLG-UHFFFAOYSA-N
XLogP6.66
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.03
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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;hydrochloride?
The IUPAC name of 3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid;hydrochloride (CID 68647988) is 3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid;hydrochloride is CC(C)c1ccc(-c2ccnc(N(Cc3cccc(C(=O)O)c3)Cc3cccs3)n2)cc1.Cl.
What is the InChIKey of 3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid;hydrochloride?
The InChIKey is UGPNLYLWSVEJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S.ClH/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);1H.
What are the key properties of 3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid;hydrochloride?
3-[[[4-(4-propan-2-ylphenyl)pyrimidin-2-yl]-(thiophen-2-ylmethyl)amino]methyl]benzoic acid;hydrochloride has a molecular weight of 480.03 g/mol, XLogP of 6.66, 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;hydrochloride is sourced from PubChem (CID 68647988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).