2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)propan-1-amine

C16H21N3S — CID 64633110

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)propan-1-amine
SMILESCc1ccc(C(N)C(C)Sc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C16H21N3S/c1-10-5-7-14(8-6-10)15(17)13(4)20-16-18-11(2)9-12(3)19-16/h5-9,13,15H,17H2,1-4H3
InChIKeyXMXSHDJKGBGHSQ-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.58
Rot. Bonds4

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)propan-1-amine

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)propan-1-amine (PubChem CID 64633110) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)propan-1-amine
PubChem CID64633110
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)propan-1-amine
SMILESCc1ccc(C(N)C(C)Sc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C16H21N3S/c1-10-5-7-14(8-6-10)15(17)13(4)20-16-18-11(2)9-12(3)19-16/h5-9,13,15H,17H2,1-4H3
InChIKeyXMXSHDJKGBGHSQ-UHFFFAOYSA-N
XLogP3.58
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)propan-1-amine?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)propan-1-amine (CID 64633110) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)propan-1-amine.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)propan-1-amine?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)propan-1-amine is Cc1ccc(C(N)C(C)Sc2nc(C)cc(C)n2)cc1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)propan-1-amine?
The InChIKey is XMXSHDJKGBGHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-10-5-7-14(8-6-10)15(17)13(4)20-16-18-11(2)9-12(3)19-16/h5-9,13,15H,17H2,1-4H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)propan-1-amine?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)propan-1-amine has a molecular weight of 287.43 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methylphenyl)propan-1-amine is sourced from PubChem (CID 64633110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).