5-(2-chloroethyl)-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one

C9H13ClN2OS — CID 171987108

IUPAC5-(2-chloroethyl)-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCSc1nc(C)c(CCCl)c(=O)[nH]1
InChIInChI=1S/C9H13ClN2OS/c1-3-14-9-11-6(2)7(4-5-10)8(13)12-9/h3-5H2,1-2H3,(H,11,12,13)
InChIKeyPDDGVJAFBQNERT-UHFFFAOYSA-N
MW232.74 g/mol
LogP1.97
Rot. Bonds4

About 5-(2-chloroethyl)-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one

5-(2-chloroethyl)-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 171987108) has the molecular formula C9H13ClN2OS and a molecular weight of 232.74 g/mol. Its IUPAC name is 5-(2-chloroethyl)-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-(2-chloroethyl)-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID171987108
Molecular FormulaC9H13ClN2OS
Molecular Weight232.74 g/mol
Exact Mass232.04
IUPAC Name5-(2-chloroethyl)-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCSc1nc(C)c(CCCl)c(=O)[nH]1
InChIInChI=1S/C9H13ClN2OS/c1-3-14-9-11-6(2)7(4-5-10)8(13)12-9/h3-5H2,1-2H3,(H,11,12,13)
InChIKeyPDDGVJAFBQNERT-UHFFFAOYSA-N
XLogP1.97
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-(2-chloroethyl)-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one with MolForge

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

Launch Full Analysis

Related Compounds

5-[(2-chlorophenyl)methyl]-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one
CID 135617941
2-[[4-methyl-5-(3-methylbutyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetic acid
CID 135547367
2-[(2-chlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135561969
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N,N-dipropylpropanamide
CID 137309553
N-(2,6-dichlorophenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135713711
N-(4-ethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135713659
N-(2,6-diethylphenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135667120
4-methyl-2-(2-methylprop-2-enylsulfanyl)-5-(2-methylpropyl)-1H-pyrimidin-6-one
CID 135617840
2-ethylsulfanyl-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 156597537
N-(3-chlorophenyl)-2-[(5-ethyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135561961
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135450709
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135922204

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-(2-chloroethyl)-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one (CID 171987108) is 5-(2-chloroethyl)-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-(2-chloroethyl)-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-(2-chloroethyl)-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one is CCSc1nc(C)c(CCCl)c(=O)[nH]1.
What is the InChIKey of 5-(2-chloroethyl)-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is PDDGVJAFBQNERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2OS/c1-3-14-9-11-6(2)7(4-5-10)8(13)12-9/h3-5H2,1-2H3,(H,11,12,13).
What are the key properties of 5-(2-chloroethyl)-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one?
5-(2-chloroethyl)-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 232.74 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-2-ethylsulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 171987108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).