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

C14H24ClN5S — CID 3042447

IUPACN-butyl-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
SMILESCCCCNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1
InChIInChI=1S/C14H24ClN5S/c1-4-5-6-16-14-17-12(15)11(21-3)13(18-14)20-9-7-19(2)8-10-20/h4-10H2,1-3H3,(H,16,17,18)
InChIKeyXDWLWCIDJXYZEU-UHFFFAOYSA-N
MW329.90 g/mol
LogP2.82
Rot. Bonds6

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

N-butyl-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine (PubChem CID 3042447) has the molecular formula C14H24ClN5S and a molecular weight of 329.90 g/mol. Its IUPAC name is N-butyl-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine.

Molecular Properties

Compound NameN-butyl-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
PubChem CID3042447
Molecular FormulaC14H24ClN5S
Molecular Weight329.90 g/mol
Exact Mass329.14
IUPAC NameN-butyl-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
SMILESCCCCNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1
InChIInChI=1S/C14H24ClN5S/c1-4-5-6-16-14-17-12(15)11(21-3)13(18-14)20-9-7-19(2)8-10-20/h4-10H2,1-3H3,(H,16,17,18)
InChIKeyXDWLWCIDJXYZEU-UHFFFAOYSA-N
XLogP2.82
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.90
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-butyl-4-chloro-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-N-hexyl-6-(4-methyl-1-piperazinyl)-5-(methylthio)-
CID 3042442
2-Pyrimidinamine, 4-chloro-6-(4-methyl-1-piperazinyl)-5-(methylthio)-N-propyl-
CID 3042446
RP 55462
CID 128094
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

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
The IUPAC name of N-butyl-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine (CID 3042447) is N-butyl-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine.
What is the SMILES notation for N-butyl-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
The canonical SMILES for N-butyl-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine is CCCCNc1nc(Cl)c(SC)c(N2CCN(C)CC2)n1.
What is the InChIKey of N-butyl-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
The InChIKey is XDWLWCIDJXYZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24ClN5S/c1-4-5-6-16-14-17-12(15)11(21-3)13(18-14)20-9-7-19(2)8-10-20/h4-10H2,1-3H3,(H,16,17,18).
What are the key properties of N-butyl-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine?
N-butyl-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine has a molecular weight of 329.90 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine is sourced from PubChem (CID 3042447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).