1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid

C13H17N3O4S — CID 43355902

IUPAC1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C13H17N3O4S/c1-7-9(10(21-2)15-13(20)14-7)11(17)16-5-3-4-8(6-16)12(18)19/h8H,3-6H2,1-2H3,(H,18,19)(H,14,15,20)
InChIKeyHLJMDKNVYWANMU-UHFFFAOYSA-N
MW311.36 g/mol
LogP0.74
Rot. Bonds3

About 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid

1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid (PubChem CID 43355902) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid
PubChem CID43355902
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C13H17N3O4S/c1-7-9(10(21-2)15-13(20)14-7)11(17)16-5-3-4-8(6-16)12(18)19/h8H,3-6H2,1-2H3,(H,18,19)(H,14,15,20)
InChIKeyHLJMDKNVYWANMU-UHFFFAOYSA-N
XLogP0.74
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 ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-2-carboxylic acid
CID 66264823
2-[1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)azetidin-3-yl]acetic acid
CID 64603185
1-(2-methyl-1H-indole-3-carbonyl)piperidine-3-carboxylic acid
CID 43355842
2-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 64812471
6-methyl-2-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-1H-pyrimidine-5-carboxylic acid
CID 43350689
N-cyclopentyloxy-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 83217255
(2,4-dimethyl-6-methylsulfanylpyrimidin-5-yl)-piperidin-1-ylmethanone
CID 64591148
(3-hydroxypiperidin-1-yl)-(4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidin-5-yl)methanone
CID 78847736
4-cyclopentylsulfanyl-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
CID 43169291
1-(2,5-dimethylthiophene-3-carbonyl)piperidine-3-carboxylic acid
CID 43355862
(3S)-1-(2-methyl-1,3-oxazole-4-carbonyl)piperidine-3-carboxylic acid
CID 100802472
(3S)-1-(4-methylbenzoyl)piperidine-3-carboxylic acid
CID 42257342

Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid (CID 43355902) is 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid is CSc1nc(=O)[nH]c(C)c1C(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is HLJMDKNVYWANMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-7-9(10(21-2)15-13(20)14-7)11(17)16-5-3-4-8(6-16)12(18)19/h8H,3-6H2,1-2H3,(H,18,19)(H,14,15,20).
What are the key properties of 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid?
1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 43355902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).