1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid

C14H19N3O3S — CID 43355901

IUPAC1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid
SMILESCSc1nc(C)nc(C)c1C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C14H19N3O3S/c1-8-11(12(21-3)16-9(2)15-8)13(18)17-6-4-5-10(7-17)14(19)20/h10H,4-7H2,1-3H3,(H,19,20)
InChIKeyKBSKGSAZLBRQRF-UHFFFAOYSA-N
MW309.39 g/mol
LogP1.75
Rot. Bonds3

About 1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid

1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid (PubChem CID 43355901) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid
PubChem CID43355901
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid
SMILESCSc1nc(C)nc(C)c1C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C14H19N3O3S/c1-8-11(12(21-3)16-9(2)15-8)13(18)17-6-4-5-10(7-17)14(19)20/h10H,4-7H2,1-3H3,(H,19,20)
InChIKeyKBSKGSAZLBRQRF-UHFFFAOYSA-N
XLogP1.75
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid (CID 43355901) is 1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid is CSc1nc(C)nc(C)c1C(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is KBSKGSAZLBRQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-8-11(12(21-3)16-9(2)15-8)13(18)17-6-4-5-10(7-17)14(19)20/h10H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid?
1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 309.39 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-6-methylsulfanylpyrimidine-5-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 43355901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).