4-[[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid

C19H23N3O2S — CID 42823797

IUPAC4-[[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCc1cc(N2CCCCC2C)nc(SCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H23N3O2S/c1-13-11-17(22-10-4-3-5-14(22)2)21-19(20-13)25-12-15-6-8-16(9-7-15)18(23)24/h6-9,11,14H,3-5,10,12H2,1-2H3,(H,23,24)
InChIKeyIPURISDWEAFUQH-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.15
Rot. Bonds5

About 4-[[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid

4-[[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (PubChem CID 42823797) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is 4-[[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
PubChem CID42823797
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name4-[[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
SMILESCc1cc(N2CCCCC2C)nc(SCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C19H23N3O2S/c1-13-11-17(22-10-4-3-5-14(22)2)21-19(20-13)25-12-15-6-8-16(9-7-15)18(23)24/h6-9,11,14H,3-5,10,12H2,1-2H3,(H,23,24)
InChIKeyIPURISDWEAFUQH-UHFFFAOYSA-N
XLogP4.15
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]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

Related Compounds

[4-[[4-ethyl-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 93146254
4-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(pyridin-4-ylmethyl)benzamide
CID 42826626
4-[[4-ethyl-6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-2-yl]sulfanylmethyl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 129422640
[5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 42680021
[5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 93148046
4-[[4-methyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42803255
4-[6-methyl-2-(2-methylpiperidin-1-yl)pyrimidin-4-yl]oxybenzoic acid
CID 71563642
4-[[4-chloro-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 3438742
5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 42824945
5-[[4-(2-methylpiperidin-1-yl)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 42825026
[4-[(4-chloro-6-piperidin-1-ylpyrimidin-2-yl)sulfanylmethyl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 4593645
4-[[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 42753822

Frequently Asked Questions

What is the IUPAC name of 4-[[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid (CID 42823797) is 4-[[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is Cc1cc(N2CCCCC2C)nc(SCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
The InChIKey is IPURISDWEAFUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-13-11-17(22-10-4-3-5-14(22)2)21-19(20-13)25-12-15-6-8-16(9-7-15)18(23)24/h6-9,11,14H,3-5,10,12H2,1-2H3,(H,23,24).
What are the key properties of 4-[[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid?
4-[[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid has a molecular weight of 357.48 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-methyl-6-(2-methylpiperidin-1-yl)pyrimidin-2-yl]sulfanylmethyl]benzoic acid is sourced from PubChem (CID 42823797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).