3-[4,6-dimethyl-2-(4-methylsulfanylphenyl)pyrimidin-5-yl]-N-methylpropan-1-amine

C17H23N3S — CID 106849840

IUPAC3-[4,6-dimethyl-2-(4-methylsulfanylphenyl)pyrimidin-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1c(C)nc(-c2ccc(SC)cc2)nc1C
InChIInChI=1S/C17H23N3S/c1-12-16(6-5-11-18-3)13(2)20-17(19-12)14-7-9-15(21-4)10-8-14/h7-10,18H,5-6,11H2,1-4H3
InChIKeyWMWYAXGPIRGUEO-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.63
Rot. Bonds6

About 3-[4,6-dimethyl-2-(4-methylsulfanylphenyl)pyrimidin-5-yl]-N-methylpropan-1-amine

3-[4,6-dimethyl-2-(4-methylsulfanylphenyl)pyrimidin-5-yl]-N-methylpropan-1-amine (PubChem CID 106849840) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-(4-methylsulfanylphenyl)pyrimidin-5-yl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-(4-methylsulfanylphenyl)pyrimidin-5-yl]-N-methylpropan-1-amine
PubChem CID106849840
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name3-[4,6-dimethyl-2-(4-methylsulfanylphenyl)pyrimidin-5-yl]-N-methylpropan-1-amine
SMILESCNCCCc1c(C)nc(-c2ccc(SC)cc2)nc1C
InChIInChI=1S/C17H23N3S/c1-12-16(6-5-11-18-3)13(2)20-17(19-12)14-7-9-15(21-4)10-8-14/h7-10,18H,5-6,11H2,1-4H3
InChIKeyWMWYAXGPIRGUEO-UHFFFAOYSA-N
XLogP3.63
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4,6-dimethyl-2-(4-methylsulfanylphenyl)pyrimidin-5-yl]methyl]ethanamine
CID 106849847
2-[4,6-dimethyl-2-(4-propan-2-ylphenyl)pyrimidin-5-yl]-N-methylethanamine
CID 62745627
3-[4,6-dimethyl-2-(2-methylphenyl)pyrimidin-5-yl]-N-methylpropan-1-amine
CID 62746134
5-bromo-N,6-dimethyl-2-(4-methylsulfanylphenyl)pyrimidin-4-amine
CID 66304226
3-[4,6-dimethyl-2-(2-methylfuran-3-yl)pyrimidin-5-yl]-N-methylpropan-1-amine
CID 104790857
1-[2-(4-methoxyphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methylmethanamine
CID 62744615
3-[2-(2-methoxyphenyl)-4,6-dimethylpyrimidin-5-yl]-N-methylpropan-1-amine
CID 62744903
3-(4,6-dimethyl-2-phenylpyrimidin-5-yl)-N-propan-2-ylpropan-1-amine
CID 62746667
2-[4,6-dimethyl-2-(3-methylphenyl)pyrimidin-5-yl]-N-methylethanamine
CID 62744051
3-(4,6-dimethyl-2-pyridin-4-ylpyrimidin-5-yl)-N-ethylpropan-1-amine
CID 62745258
3-(4,6-dimethyl-2-propylpyrimidin-5-yl)-N-methylpropan-1-amine
CID 62745255
1-[2-(4-chlorophenyl)-4,6-dimethylpyrimidin-5-yl]-N-methylmethanamine
CID 62745644

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-2-(4-methylsulfanylphenyl)pyrimidin-5-yl]-N-methylpropan-1-amine?
The IUPAC name of 3-[4,6-dimethyl-2-(4-methylsulfanylphenyl)pyrimidin-5-yl]-N-methylpropan-1-amine (CID 106849840) is 3-[4,6-dimethyl-2-(4-methylsulfanylphenyl)pyrimidin-5-yl]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4,6-dimethyl-2-(4-methylsulfanylphenyl)pyrimidin-5-yl]-N-methylpropan-1-amine?
The canonical SMILES for 3-[4,6-dimethyl-2-(4-methylsulfanylphenyl)pyrimidin-5-yl]-N-methylpropan-1-amine is CNCCCc1c(C)nc(-c2ccc(SC)cc2)nc1C.
What is the InChIKey of 3-[4,6-dimethyl-2-(4-methylsulfanylphenyl)pyrimidin-5-yl]-N-methylpropan-1-amine?
The InChIKey is WMWYAXGPIRGUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-12-16(6-5-11-18-3)13(2)20-17(19-12)14-7-9-15(21-4)10-8-14/h7-10,18H,5-6,11H2,1-4H3.
What are the key properties of 3-[4,6-dimethyl-2-(4-methylsulfanylphenyl)pyrimidin-5-yl]-N-methylpropan-1-amine?
3-[4,6-dimethyl-2-(4-methylsulfanylphenyl)pyrimidin-5-yl]-N-methylpropan-1-amine has a molecular weight of 301.46 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-2-(4-methylsulfanylphenyl)pyrimidin-5-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 106849840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).