(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

C18H21ClN4OS — CID 6462507

IUPAC(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCSc1ncc(Cl)c(C(=O)N2CCN(c3cccc(C)c3C)CC2)n1
InChIInChI=1S/C18H21ClN4OS/c1-12-5-4-6-15(13(12)2)22-7-9-23(10-8-22)17(24)16-14(19)11-20-18(21-16)25-3/h4-6,11H,7-10H2,1-3H3
InChIKeyJBQDQZKZDYWQSG-UHFFFAOYSA-N
MW376.91 g/mol
LogP3.43
Rot. Bonds3

About (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone

(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (PubChem CID 6462507) has the molecular formula C18H21ClN4OS and a molecular weight of 376.91 g/mol. Its IUPAC name is (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
PubChem CID6462507
Molecular FormulaC18H21ClN4OS
Molecular Weight376.91 g/mol
Exact Mass376.11
IUPAC Name(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
SMILESCSc1ncc(Cl)c(C(=O)N2CCN(c3cccc(C)c3C)CC2)n1
InChIInChI=1S/C18H21ClN4OS/c1-12-5-4-6-15(13(12)2)22-7-9-23(10-8-22)17(24)16-14(19)11-20-18(21-16)25-3/h4-6,11H,7-10H2,1-3H3
InChIKeyJBQDQZKZDYWQSG-UHFFFAOYSA-N
XLogP3.43
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone 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 (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The IUPAC name of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone (CID 6462507) is (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is CSc1ncc(Cl)c(C(=O)N2CCN(c3cccc(C)c3C)CC2)n1.
What is the InChIKey of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
The InChIKey is JBQDQZKZDYWQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4OS/c1-12-5-4-6-15(13(12)2)22-7-9-23(10-8-22)17(24)16-14(19)11-20-18(21-16)25-3/h4-6,11H,7-10H2,1-3H3.
What are the key properties of (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone?
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone has a molecular weight of 376.91 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 6462507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).