1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid

C18H29N3O2S — CID 142757632

IUPAC1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid
SMILESCCCCCCSc1nc(C)cc(CN2CCCC(C(=O)O)C2)n1
InChIInChI=1S/C18H29N3O2S/c1-3-4-5-6-10-24-18-19-14(2)11-16(20-18)13-21-9-7-8-15(12-21)17(22)23/h11,15H,3-10,12-13H2,1-2H3,(H,22,23)
InChIKeyUQLVDLUREJAFIA-UHFFFAOYSA-N
MW351.52 g/mol
LogP3.75
Rot. Bonds9

About 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid

1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid (PubChem CID 142757632) has the molecular formula C18H29N3O2S and a molecular weight of 351.52 g/mol. Its IUPAC name is 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid
PubChem CID142757632
Molecular FormulaC18H29N3O2S
Molecular Weight351.52 g/mol
Exact Mass351.20
IUPAC Name1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid
SMILESCCCCCCSc1nc(C)cc(CN2CCCC(C(=O)O)C2)n1
InChIInChI=1S/C18H29N3O2S/c1-3-4-5-6-10-24-18-19-14(2)11-16(20-18)13-21-9-7-8-15(12-21)17(22)23/h11,15H,3-10,12-13H2,1-2H3,(H,22,23)
InChIKeyUQLVDLUREJAFIA-UHFFFAOYSA-N
XLogP3.75
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxylic 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

Ethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 3480031
1-(4,6-Dimethylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 650474
Cambridge id 5346437
CID 2842667
1-[4-Methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 19616666
(3R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 40427770
(3S)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 42552259
5-Methyl-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylic acid
CID 122106581
1-[(2-Hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxamide
CID 11416824
ethyl (3S)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 2361117
ethyl (3R)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 2361118
(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylate
CID 7224031
(3S)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 7224032

Frequently Asked Questions

What is the IUPAC name of 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid (CID 142757632) is 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid is CCCCCCSc1nc(C)cc(CN2CCCC(C(=O)O)C2)n1.
What is the InChIKey of 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid?
The InChIKey is UQLVDLUREJAFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2S/c1-3-4-5-6-10-24-18-19-14(2)11-16(20-18)13-21-9-7-8-15(12-21)17(22)23/h11,15H,3-10,12-13H2,1-2H3,(H,22,23).
What are the key properties of 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid?
1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid has a molecular weight of 351.52 g/mol, XLogP of 3.75, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 142757632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).