3,3-dimethyl-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]butan-1-amine

C15H27N3S — CID 65041030

IUPAC3,3-dimethyl-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]butan-1-amine
SMILESCc1nc(SCCNCCC(C)(C)C)nc(C)c1C
InChIInChI=1S/C15H27N3S/c1-11-12(2)17-14(18-13(11)3)19-10-9-16-8-7-15(4,5)6/h16H,7-10H2,1-6H3
InChIKeyIQUDVIPYZOOTOE-UHFFFAOYSA-N
MW281.47 g/mol
LogP3.52
Rot. Bonds6

About 3,3-dimethyl-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]butan-1-amine

3,3-dimethyl-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]butan-1-amine (PubChem CID 65041030) has the molecular formula C15H27N3S and a molecular weight of 281.47 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]butan-1-amine
PubChem CID65041030
Molecular FormulaC15H27N3S
Molecular Weight281.47 g/mol
Exact Mass281.19
IUPAC Name3,3-dimethyl-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]butan-1-amine
SMILESCc1nc(SCCNCCC(C)(C)C)nc(C)c1C
InChIInChI=1S/C15H27N3S/c1-11-12(2)17-14(18-13(11)3)19-10-9-16-8-7-15(4,5)6/h16H,7-10H2,1-6H3
InChIKeyIQUDVIPYZOOTOE-UHFFFAOYSA-N
XLogP3.52
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 53.52
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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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]butan-1-amine (CID 65041030) is 3,3-dimethyl-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]butan-1-amine is Cc1nc(SCCNCCC(C)(C)C)nc(C)c1C.
What is the InChIKey of 3,3-dimethyl-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]butan-1-amine?
The InChIKey is IQUDVIPYZOOTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3S/c1-11-12(2)17-14(18-13(11)3)19-10-9-16-8-7-15(4,5)6/h16H,7-10H2,1-6H3.
What are the key properties of 3,3-dimethyl-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]butan-1-amine?
3,3-dimethyl-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]butan-1-amine has a molecular weight of 281.47 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethyl]butan-1-amine is sourced from PubChem (CID 65041030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).