5-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)hexan-2-amine

C13H23N3S — CID 55226131

IUPAC5-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)hexan-2-amine
SMILESCC(C)CCC(C)NCCSc1ccncn1
InChIInChI=1S/C13H23N3S/c1-11(2)4-5-12(3)15-8-9-17-13-6-7-14-10-16-13/h6-7,10-12,15H,4-5,8-9H2,1-3H3
InChIKeyKLHZJTDECOZYQX-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.98
Rot. Bonds8

About 5-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)hexan-2-amine

5-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)hexan-2-amine (PubChem CID 55226131) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 5-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)hexan-2-amine.

Molecular Properties

Compound Name5-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)hexan-2-amine
PubChem CID55226131
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name5-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)hexan-2-amine
SMILESCC(C)CCC(C)NCCSc1ccncn1
InChIInChI=1S/C13H23N3S/c1-11(2)4-5-12(3)15-8-9-17-13-6-7-14-10-16-13/h6-7,10-12,15H,4-5,8-9H2,1-3H3
InChIKeyKLHZJTDECOZYQX-UHFFFAOYSA-N
XLogP2.98
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.98
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 5-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)hexan-2-amine?
The IUPAC name of 5-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)hexan-2-amine (CID 55226131) is 5-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)hexan-2-amine.
What is the SMILES notation for 5-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)hexan-2-amine?
The canonical SMILES for 5-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)hexan-2-amine is CC(C)CCC(C)NCCSc1ccncn1.
What is the InChIKey of 5-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)hexan-2-amine?
The InChIKey is KLHZJTDECOZYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-11(2)4-5-12(3)15-8-9-17-13-6-7-14-10-16-13/h6-7,10-12,15H,4-5,8-9H2,1-3H3.
What are the key properties of 5-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)hexan-2-amine?
5-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)hexan-2-amine has a molecular weight of 253.41 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(2-pyrimidin-4-ylsulfanylethyl)hexan-2-amine is sourced from PubChem (CID 55226131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).