5-[3-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one

C13H19N3O3S — CID 43589556

IUPAC5-[3-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCCC(CO)C1
InChIInChI=1S/C13H19N3O3S/c1-8-10(11(20-2)15-13(19)14-8)12(18)16-5-3-4-9(6-16)7-17/h9,17H,3-7H2,1-2H3,(H,14,15,19)
InChIKeyAVHWBRPRCDRNRH-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.64
Rot. Bonds3

About 5-[3-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one

5-[3-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one (PubChem CID 43589556) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 5-[3-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[3-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
PubChem CID43589556
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name5-[3-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
SMILESCSc1nc(=O)[nH]c(C)c1C(=O)N1CCCC(CO)C1
InChIInChI=1S/C13H19N3O3S/c1-8-10(11(20-2)15-13(19)14-8)12(18)16-5-3-4-9(6-16)7-17/h9,17H,3-7H2,1-2H3,(H,14,15,19)
InChIKeyAVHWBRPRCDRNRH-UHFFFAOYSA-N
XLogP0.64
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carbonyl)piperidine-3-carboxylic acid
CID 43355902
5-(4-hydroxypiperidine-1-carbonyl)-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
CID 43502638
5-(3-hydroxypiperidine-1-carbonyl)-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
CID 43502682
5-[2-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
CID 43572877
5-[2-(2-hydroxyethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
CID 60954892
5-[4-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
CID 60958302
N-(1-hydroxy-4-methylpentan-2-yl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 61246492
5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
CID 61408768
5-[3-(2-hydroxyethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
CID 62356084
5-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one
CID 62371850
N-[(3-hydroxycyclobutyl)methyl]-N,6-dimethyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 65981518
N-(4-hydroxy-2-methylbutyl)-6-methyl-4-methylsulfanyl-2-oxo-1H-pyrimidine-5-carboxamide
CID 66107748

Frequently Asked Questions

What is the IUPAC name of 5-[3-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
The IUPAC name of 5-[3-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one (CID 43589556) is 5-[3-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[3-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
The canonical SMILES for 5-[3-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one is CSc1nc(=O)[nH]c(C)c1C(=O)N1CCCC(CO)C1.
What is the InChIKey of 5-[3-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
The InChIKey is AVHWBRPRCDRNRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-8-10(11(20-2)15-13(19)14-8)12(18)16-5-3-4-9(6-16)7-17/h9,17H,3-7H2,1-2H3,(H,14,15,19).
What are the key properties of 5-[3-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one?
5-[3-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one has a molecular weight of 297.38 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(hydroxymethyl)piperidine-1-carbonyl]-6-methyl-4-methylsulfanyl-1H-pyrimidin-2-one is sourced from PubChem (CID 43589556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).