3-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine

C16H21N3S — CID 64632096

IUPAC3-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine
SMILESCc1ccnc(SC(C(C)C)C(N)c2ccccc2)n1
InChIInChI=1S/C16H21N3S/c1-11(2)15(14(17)13-7-5-4-6-8-13)20-16-18-10-9-12(3)19-16/h4-11,14-15H,17H2,1-3H3
InChIKeyYLURAPDSANASAB-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.60
Rot. Bonds5

About 3-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine

3-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine (PubChem CID 64632096) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 3-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine
PubChem CID64632096
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name3-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine
SMILESCc1ccnc(SC(C(C)C)C(N)c2ccccc2)n1
InChIInChI=1S/C16H21N3S/c1-11(2)15(14(17)13-7-5-4-6-8-13)20-16-18-10-9-12(3)19-16/h4-11,14-15H,17H2,1-3H3
InChIKeyYLURAPDSANASAB-UHFFFAOYSA-N
XLogP3.60
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-amine
CID 64626731
2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylethanamine
CID 55241697
3-methyl-1-phenyl-2-pyrazin-2-ylsulfanylbutan-1-amine
CID 64625617
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-phenylpropan-1-amine
CID 64634885
3-(4-methylpyrimidin-2-yl)sulfanyl-3-phenylpropanenitrile
CID 55117636
2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine
CID 62269446
(2S)-1-(4-methylpyrimidin-2-yl)sulfanylpropan-2-amine
CID 104889205
N-[2-(4-methylpyrimidin-2-yl)sulfanylpropyl]aniline
CID 62580992
1-(furan-2-yl)-1-(4-methylpyrimidin-2-yl)sulfanylpropan-2-amine
CID 62267140
1-(4-methoxyphenyl)-1-(4-methylpyrimidin-2-yl)sulfanylpropan-2-amine
CID 62267854
3-methyl-1-phenyl-2-propylsulfanylbutan-1-amine
CID 64615135
2-(4-methylpyrimidin-2-yl)sulfanylbutan-1-amine
CID 62269447

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine?
The IUPAC name of 3-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine (CID 64632096) is 3-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine.
What is the SMILES notation for 3-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine?
The canonical SMILES for 3-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine is Cc1ccnc(SC(C(C)C)C(N)c2ccccc2)n1.
What is the InChIKey of 3-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine?
The InChIKey is YLURAPDSANASAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-11(2)15(14(17)13-7-5-4-6-8-13)20-16-18-10-9-12(3)19-16/h4-11,14-15H,17H2,1-3H3.
What are the key properties of 3-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine?
3-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine has a molecular weight of 287.43 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylbutan-1-amine is sourced from PubChem (CID 64632096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).