6-chloro-N-(3-ethylsulfanylpropyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine

C13H22ClN3S — CID 114248421

IUPAC6-chloro-N-(3-ethylsulfanylpropyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
SMILESCCSCCCNc1nc(C(C)C)nc(Cl)c1C
InChIInChI=1S/C13H22ClN3S/c1-5-18-8-6-7-15-13-10(4)11(14)16-12(17-13)9(2)3/h9H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyWIBDPPZUSHVZDY-UHFFFAOYSA-N
MW287.86 g/mol
LogP4.12
Rot. Bonds7

About 6-chloro-N-(3-ethylsulfanylpropyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine

6-chloro-N-(3-ethylsulfanylpropyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine (PubChem CID 114248421) has the molecular formula C13H22ClN3S and a molecular weight of 287.86 g/mol. Its IUPAC name is 6-chloro-N-(3-ethylsulfanylpropyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(3-ethylsulfanylpropyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
PubChem CID114248421
Molecular FormulaC13H22ClN3S
Molecular Weight287.86 g/mol
Exact Mass287.12
IUPAC Name6-chloro-N-(3-ethylsulfanylpropyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine
SMILESCCSCCCNc1nc(C(C)C)nc(Cl)c1C
InChIInChI=1S/C13H22ClN3S/c1-5-18-8-6-7-15-13-10(4)11(14)16-12(17-13)9(2)3/h9H,5-8H2,1-4H3,(H,15,16,17)
InChIKeyWIBDPPZUSHVZDY-UHFFFAOYSA-N
XLogP4.12
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-N-(3-ethylsulfanylpropyl)-5-methyl-2-propan-2-ylpyrimidin-4-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

6-chloro-N-hexyl-5-methyl-2-propan-2-ylpyrimidin-4-amine
CID 80978049
3-[2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]ethylsulfanyl]propan-1-ol
CID 106311301
N-(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)-N',N'-diethylpropane-1,3-diamine
CID 80971344
4-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]butan-1-ol
CID 106842904
5-methyl-4-N-(3-methylsulfanylpropyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80984789
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
4-N-butyl-5-methyl-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80980995
6-chloro-5-methyl-2-propan-2-yl-N-[3-(1H-1,2,4-triazol-5-yl)propyl]pyrimidin-4-amine
CID 106195112
2-[(6-chloro-5-methyl-2-propan-2-ylpyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
CID 106341647
6-chloro-5-methyl-N-(2-methylprop-2-enyl)-2-propan-2-ylpyrimidin-4-amine
CID 106196742

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-ethylsulfanylpropyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(3-ethylsulfanylpropyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine (CID 114248421) is 6-chloro-N-(3-ethylsulfanylpropyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(3-ethylsulfanylpropyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(3-ethylsulfanylpropyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine is CCSCCCNc1nc(C(C)C)nc(Cl)c1C.
What is the InChIKey of 6-chloro-N-(3-ethylsulfanylpropyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine?
The InChIKey is WIBDPPZUSHVZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3S/c1-5-18-8-6-7-15-13-10(4)11(14)16-12(17-13)9(2)3/h9H,5-8H2,1-4H3,(H,15,16,17).
What are the key properties of 6-chloro-N-(3-ethylsulfanylpropyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine?
6-chloro-N-(3-ethylsulfanylpropyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine has a molecular weight of 287.86 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-ethylsulfanylpropyl)-5-methyl-2-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 114248421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).