4-[(3R)-3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid

C12H17N3O2S — CID 97187253

IUPAC4-[(3R)-3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCSC[C@@H]1CCCN(c2ncncc2C(=O)O)C1
InChIInChI=1S/C12H17N3O2S/c1-18-7-9-3-2-4-15(6-9)11-10(12(16)17)5-13-8-14-11/h5,8-9H,2-4,6-7H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyRJLFVOUMHNHHOD-SECBINFHSA-N
MW267.35 g/mol
LogP1.75
Rot. Bonds4

About 4-[(3R)-3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid

4-[(3R)-3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 97187253) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-[(3R)-3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID97187253
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Name4-[(3R)-3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid
SMILESCSC[C@@H]1CCCN(c2ncncc2C(=O)O)C1
InChIInChI=1S/C12H17N3O2S/c1-18-7-9-3-2-4-15(6-9)11-10(12(16)17)5-13-8-14-11/h5,8-9H,2-4,6-7H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyRJLFVOUMHNHHOD-SECBINFHSA-N
XLogP1.75
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(5-chloropyrimidin-4-yl)piperidin-3-yl]ethanol
CID 105370226
2-(3-ethylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 43430341
4-(4-carbamoylpiperidin-1-yl)pyrimidine-5-carboxylic acid
CID 114213997
4-(4-ethyl-4-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid
CID 114214388
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)pyrimidine-5-carboxylic acid
CID 114214472
2-[3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 43403358
2-[3-(methylsulfanylmethyl)piperidine-1-carbonyl]benzoic acid
CID 121498037
4-cyclopropyl-6-[3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidine
CID 72839959
6-chloro-2-[3-(methylaminomethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 55183258
1H-imidazol-5-yl-[(3S)-3-(methylsulfanylmethyl)piperidin-1-yl]methanone
CID 125144378
1H-imidazol-5-yl-[(3R)-3-(methylsulfanylmethyl)piperidin-1-yl]methanone
CID 125144377
N-[[1-(5-iodopyrimidin-4-yl)piperidin-3-yl]methyl]propan-2-amine
CID 66340622

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3R)-3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid (CID 97187253) is 4-[(3R)-3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid is CSC[C@@H]1CCCN(c2ncncc2C(=O)O)C1.
What is the InChIKey of 4-[(3R)-3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is RJLFVOUMHNHHOD-SECBINFHSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-18-7-9-3-2-4-15(6-9)11-10(12(16)17)5-13-8-14-11/h5,8-9H,2-4,6-7H2,1H3,(H,16,17)/t9-/m1/s1.
What are the key properties of 4-[(3R)-3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid?
4-[(3R)-3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(methylsulfanylmethyl)piperidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 97187253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).