3-[2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol

C13H22ClN3OS — CID 106311301

IUPAC3-[2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESCc1c(Cl)nc(C(C)C)nc1NCCSCCCO
InChIInChI=1S/C13H22ClN3OS/c1-9(2)12-16-11(14)10(3)13(17-12)15-5-8-19-7-4-6-18/h9,18H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyMVTHLYIUIVNGMD-UHFFFAOYSA-N
MW303.86 g/mol
LogP3.09
Rot. Bonds8

About 3-[2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol

3-[2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol (PubChem CID 106311301) has the molecular formula C13H22ClN3OS and a molecular weight of 303.86 g/mol. Its IUPAC name is 3-[2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
PubChem CID106311301
Molecular FormulaC13H22ClN3OS
Molecular Weight303.86 g/mol
Exact Mass303.12
IUPAC Name3-[2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESCc1c(Cl)nc(C(C)C)nc1NCCSCCCO
InChIInChI=1S/C13H22ClN3OS/c1-9(2)12-16-11(14)10(3)13(17-12)15-5-8-19-7-4-6-18/h9,18H,4-8H2,1-3H3,(H,15,16,17)
InChIKeyMVTHLYIUIVNGMD-UHFFFAOYSA-N
XLogP3.09
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol 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-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]butan-1-ol
CID 106842904
6-chloro-N-(3-ethylsulfanylpropyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 114248421
N-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-N',N'-diethylpropane-1,3-diamine
CID 80971344
6-chloro-N-hexyl-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80978049
4-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]pentan-1-ol
CID 80978575
6-chloro-5-methyl-N-(2-methylpropyl)-2-propan-2-ylpyrimidin-4-amine
CID 80970598
6-chloro-N-(2,2-dimethylpropyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80970249
6-chloro-5-methyl-N-(2-methylsulfonylethyl)-2-propan-2-ylpyrimidin-4-amine
CID 80971193
6-chloro-5-methyl-N-(2-methylprop-2-enyl)-2-propan-2-ylpyrimidin-4-amine
CID 106196742
4-[2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethyl]phenol
CID 80979409
4-[(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]butan-1-ol
CID 106847086
5-[(6-hydrazinyl-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]pentan-1-ol
CID 107324334

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol (CID 106311301) is 3-[2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol is Cc1c(Cl)nc(C(C)C)nc1NCCSCCCO.
What is the InChIKey of 3-[2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The InChIKey is MVTHLYIUIVNGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3OS/c1-9(2)12-16-11(14)10(3)13(17-12)15-5-8-19-7-4-6-18/h9,18H,4-8H2,1-3H3,(H,15,16,17).
What are the key properties of 3-[2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol?
3-[2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol has a molecular weight of 303.86 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106311301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).