2-(3-chlorophenyl)sulfanyl-4-(4-methylpiperazin-1-yl)pyrimidine

C15H17ClN4S — CID 52943365

IUPAC2-(3-chlorophenyl)sulfanyl-4-(4-methylpiperazin-1-yl)pyrimidine
SMILESCN1CCN(c2ccnc(Sc3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C15H17ClN4S/c1-19-7-9-20(10-8-19)14-5-6-17-15(18-14)21-13-4-2-3-12(16)11-13/h2-6,11H,7-10H2,1H3
InChIKeyVPHXPAFRPCEQGA-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.03
Rot. Bonds3

About 2-(3-chlorophenyl)sulfanyl-4-(4-methylpiperazin-1-yl)pyrimidine

2-(3-chlorophenyl)sulfanyl-4-(4-methylpiperazin-1-yl)pyrimidine (PubChem CID 52943365) has the molecular formula C15H17ClN4S and a molecular weight of 320.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfanyl-4-(4-methylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfanyl-4-(4-methylpiperazin-1-yl)pyrimidine
PubChem CID52943365
Molecular FormulaC15H17ClN4S
Molecular Weight320.85 g/mol
Exact Mass320.09
IUPAC Name2-(3-chlorophenyl)sulfanyl-4-(4-methylpiperazin-1-yl)pyrimidine
SMILESCN1CCN(c2ccnc(Sc3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C15H17ClN4S/c1-19-7-9-20(10-8-19)14-5-6-17-15(18-14)21-13-4-2-3-12(16)11-13/h2-6,11H,7-10H2,1H3
InChIKeyVPHXPAFRPCEQGA-UHFFFAOYSA-N
XLogP3.03
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfanyl-4-(4-methylpiperazin-1-yl)pyrimidine?
The IUPAC name of 2-(3-chlorophenyl)sulfanyl-4-(4-methylpiperazin-1-yl)pyrimidine (CID 52943365) is 2-(3-chlorophenyl)sulfanyl-4-(4-methylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 2-(3-chlorophenyl)sulfanyl-4-(4-methylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 2-(3-chlorophenyl)sulfanyl-4-(4-methylpiperazin-1-yl)pyrimidine is CN1CCN(c2ccnc(Sc3cccc(Cl)c3)n2)CC1.
What is the InChIKey of 2-(3-chlorophenyl)sulfanyl-4-(4-methylpiperazin-1-yl)pyrimidine?
The InChIKey is VPHXPAFRPCEQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4S/c1-19-7-9-20(10-8-19)14-5-6-17-15(18-14)21-13-4-2-3-12(16)11-13/h2-6,11H,7-10H2,1H3.
What are the key properties of 2-(3-chlorophenyl)sulfanyl-4-(4-methylpiperazin-1-yl)pyrimidine?
2-(3-chlorophenyl)sulfanyl-4-(4-methylpiperazin-1-yl)pyrimidine has a molecular weight of 320.85 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfanyl-4-(4-methylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 52943365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).