(2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-2-carboxylic acid

C13H17N3O4S — CID 66264823

IUPAC(2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-2-carboxylic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-7-9(10(21-2)15-13(20)14-7)11(17)16-6-4-3-5-8(16)12(18)19/h8H,3-6H2,1-2H3,(H,18,19)(H,14,15,20)/t8-/m0/s1
InChIKeyAPPAUYOGYYCJDC-QMMMGPOBSA-N
MW311.36 g/mol
LogP0.88
Rot. Bonds3

About (2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-2-carboxylic acid

(2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-2-carboxylic acid (PubChem CID 66264823) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is (2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-2-carboxylic acid
PubChem CID66264823
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name(2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-2-carboxylic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-7-9(10(21-2)15-13(20)14-7)11(17)16-6-4-3-5-8(16)12(18)19/h8H,3-6H2,1-2H3,(H,18,19)(H,14,15,20)/t8-/m0/s1
InChIKeyAPPAUYOGYYCJDC-QMMMGPOBSA-N
XLogP0.88
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)pyrrolidine-2-carboxylate
CID 43623812
(2S)-1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)pyrrolidine-2-carboxylic acid
CID 61136834
1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid
CID 43355902
2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 64812471
4-cyclopentylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169291
(2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137558
(2R)-1-(2-methyl-1H-indole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 78922406
(2R)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-2-carboxylic acid
CID 79034665
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 119365299
1-(2,4-dimethyl-1,3-thiazole-5-carbonyl)piperidine-2-carboxylic acid
CID 43092215
(2R)-1-(2,5-dimethyl-1,3-thiazole-4-carbonyl)piperidine-2-carboxylic acid
CID 120537406
6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43350689

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-2-carboxylic acid (CID 66264823) is (2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-2-carboxylic acid is CSc1nc(=O)[nH]c(C)c1C(=O)N1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is APPAUYOGYYCJDC-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-7-9(10(21-2)15-13(20)14-7)11(17)16-6-4-3-5-8(16)12(18)19/h8H,3-6H2,1-2H3,(H,18,19)(H,14,15,20)/t8-/m0/s1.
What are the key properties of (2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-2-carboxylic acid?
(2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 66264823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).