6-(4,6-dimethylpyrimidin-2-yl)sulfanylhexan-2-amine

C12H21N3S — CID 64633700

IUPAC6-(4,6-dimethylpyrimidin-2-yl)sulfanylhexan-2-amine
SMILESCc1cc(C)nc(SCCCCC(C)N)n1
InChIInChI=1S/C12H21N3S/c1-9(13)6-4-5-7-16-12-14-10(2)8-11(3)15-12/h8-9H,4-7,13H2,1-3H3
InChIKeyVLKNXJNLOXDGLB-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.70
Rot. Bonds6

About 6-(4,6-dimethylpyrimidin-2-yl)sulfanylhexan-2-amine

6-(4,6-dimethylpyrimidin-2-yl)sulfanylhexan-2-amine (PubChem CID 64633700) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 6-(4,6-dimethylpyrimidin-2-yl)sulfanylhexan-2-amine.

Molecular Properties

Compound Name6-(4,6-dimethylpyrimidin-2-yl)sulfanylhexan-2-amine
PubChem CID64633700
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name6-(4,6-dimethylpyrimidin-2-yl)sulfanylhexan-2-amine
SMILESCc1cc(C)nc(SCCCCC(C)N)n1
InChIInChI=1S/C12H21N3S/c1-9(13)6-4-5-7-16-12-14-10(2)8-11(3)15-12/h8-9H,4-7,13H2,1-3H3
InChIKeyVLKNXJNLOXDGLB-UHFFFAOYSA-N
XLogP2.70
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.70
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 6-(4,6-dimethylpyrimidin-2-yl)sulfanylhexan-2-amine?
The IUPAC name of 6-(4,6-dimethylpyrimidin-2-yl)sulfanylhexan-2-amine (CID 64633700) is 6-(4,6-dimethylpyrimidin-2-yl)sulfanylhexan-2-amine.
What is the SMILES notation for 6-(4,6-dimethylpyrimidin-2-yl)sulfanylhexan-2-amine?
The canonical SMILES for 6-(4,6-dimethylpyrimidin-2-yl)sulfanylhexan-2-amine is Cc1cc(C)nc(SCCCCC(C)N)n1.
What is the InChIKey of 6-(4,6-dimethylpyrimidin-2-yl)sulfanylhexan-2-amine?
The InChIKey is VLKNXJNLOXDGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-9(13)6-4-5-7-16-12-14-10(2)8-11(3)15-12/h8-9H,4-7,13H2,1-3H3.
What are the key properties of 6-(4,6-dimethylpyrimidin-2-yl)sulfanylhexan-2-amine?
6-(4,6-dimethylpyrimidin-2-yl)sulfanylhexan-2-amine has a molecular weight of 239.39 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,6-dimethylpyrimidin-2-yl)sulfanylhexan-2-amine is sourced from PubChem (CID 64633700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).