4-chloro-N-hexyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine

C16H28ClN5S — CID 3042442

IUPAC4-chloro-N-hexyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
SMILESCCCCCCNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1
InChIInChI=1S/C16H28ClN5S/c1-4-5-6-7-8-18-16-19-14(17)13(23-3)15(20-16)22-11-9-21(2)10-12-22/h4-12H2,1-3H3,(H,18,19,20)
InChIKeyCXYLMTHFPIHKDD-UHFFFAOYSA-N
MW357.96 g/mol
LogP3.60
Rot. Bonds8

About 4-chloro-N-hexyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine

4-chloro-N-hexyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine (PubChem CID 3042442) has the molecular formula C16H28ClN5S and a molecular weight of 357.96 g/mol. Its IUPAC name is 4-chloro-N-hexyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-hexyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
PubChem CID3042442
Molecular FormulaC16H28ClN5S
Molecular Weight357.96 g/mol
Exact Mass357.18
IUPAC Name4-chloro-N-hexyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
SMILESCCCCCCNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1
InChIInChI=1S/C16H28ClN5S/c1-4-5-6-7-8-18-16-19-14(17)13(23-3)15(20-16)22-11-9-21(2)10-12-22/h4-12H2,1-3H3,(H,18,19,20)
InChIKeyCXYLMTHFPIHKDD-UHFFFAOYSA-N
XLogP3.60
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.96
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-N-hexyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine 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

4-Chloro-N-methyl-6-(4-methyl-1-piperazinyl)-5-(methylthio)-2-pyrimidinamine
CID 68678
Iprozilamine
CID 68725
4-Chloro-6-(4-methyl-1-piperazinyl)-5-(methylthio)-2-pyrimidinamine
CID 91939
Pyrimidine, 4-chloro-2-ethylamino-6-(4-methylpiperazino)-5-methylthio-
CID 108720
2-Pyrimidinamine, 4-chloro-6-(4-methyl-1-piperazinyl)-5-(methylthio)-N-propyl-
CID 3042446
2-Pyrimidinamine, N-butyl-4-chloro-6-(4-methyl-1-piperazinyl)-5-(methylthio)-
CID 3042447
6-chloro-5-methylsulfanyl-2-piperazin-1-yl-N-propan-2-ylpyrimidin-4-amine
CID 13151100
6-chloro-2-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propan-2-ylpyrimidin-4-amine
CID 13151104
Pyrimidine, 4-chloro-2-(tert-butylamino)-6-(4-methylpiperazino)-5-methylthio-
CID 108721
Pyrimidine, 4-chloro-6-(2-hydroxyethylpiperazino)-2-methylamino-5-methylthio
CID 108722
N-[4-chloro-6-(cyclohexylamino)-5-(methylsulfanyl)-2-pyrimidinyl]-N-methylamine
CID 1475487
N~4~-butyl-6-chloro-N~2~-methyl-5-(methylsulfanyl)-2,4-pyrimidinediamine
CID 2765582

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-hexyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
The IUPAC name of 4-chloro-N-hexyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine (CID 3042442) is 4-chloro-N-hexyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-hexyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-hexyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine is CCCCCCNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1.
What is the InChIKey of 4-chloro-N-hexyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
The InChIKey is CXYLMTHFPIHKDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN5S/c1-4-5-6-7-8-18-16-19-14(17)13(23-3)15(20-16)22-11-9-21(2)10-12-22/h4-12H2,1-3H3,(H,18,19,20).
What are the key properties of 4-chloro-N-hexyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
4-chloro-N-hexyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine has a molecular weight of 357.96 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-hexyl-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine is sourced from PubChem (CID 3042442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).