4-methyl-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one;dihydrochloride

C12H21Cl2N3OS — CID 135489573

IUPAC4-methyl-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one;dihydrochloride
SMILESCc1cc(=O)[nH]c(SCCN2CCCCC2)n1.Cl.Cl
InChIInChI=1S/C12H19N3OS.2ClH/c1-10-9-11(16)14-12(13-10)17-8-7-15-5-3-2-4-6-15;;/h9H,2-8H2,1H3,(H,13,14,16);2*1H
InChIKeyQNLFCHFOZVNNTH-UHFFFAOYSA-N
MW326.29 g/mol
LogP2.50
Rot. Bonds4

About 4-methyl-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one;dihydrochloride

4-methyl-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one;dihydrochloride (PubChem CID 135489573) has the molecular formula C12H21Cl2N3OS and a molecular weight of 326.29 g/mol. Its IUPAC name is 4-methyl-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one;dihydrochloride.

Molecular Properties

Compound Name4-methyl-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one;dihydrochloride
PubChem CID135489573
Molecular FormulaC12H21Cl2N3OS
Molecular Weight326.29 g/mol
Exact Mass325.08
IUPAC Name4-methyl-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one;dihydrochloride
SMILESCc1cc(=O)[nH]c(SCCN2CCCCC2)n1.Cl.Cl
InChIInChI=1S/C12H19N3OS.2ClH/c1-10-9-11(16)14-12(13-10)17-8-7-15-5-3-2-4-6-15;;/h9H,2-8H2,1H3,(H,13,14,16);2*1H
InChIKeyQNLFCHFOZVNNTH-UHFFFAOYSA-N
XLogP2.50
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.29
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methyl-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one;dihydrochloride?
The IUPAC name of 4-methyl-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one;dihydrochloride (CID 135489573) is 4-methyl-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one;dihydrochloride.
What is the SMILES notation for 4-methyl-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one;dihydrochloride?
The canonical SMILES for 4-methyl-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one;dihydrochloride is Cc1cc(=O)[nH]c(SCCN2CCCCC2)n1.Cl.Cl.
What is the InChIKey of 4-methyl-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one;dihydrochloride?
The InChIKey is QNLFCHFOZVNNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS.2ClH/c1-10-9-11(16)14-12(13-10)17-8-7-15-5-3-2-4-6-15;;/h9H,2-8H2,1H3,(H,13,14,16);2*1H.
What are the key properties of 4-methyl-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one;dihydrochloride?
4-methyl-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one;dihydrochloride has a molecular weight of 326.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-piperidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one;dihydrochloride is sourced from PubChem (CID 135489573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).