6-methyl-N-(4-methylsulfanylbutyl)-2-propan-2-ylpyrimidin-4-amine

C13H23N3S — CID 115637362

IUPAC6-methyl-N-(4-methylsulfanylbutyl)-2-propan-2-ylpyrimidin-4-amine
SMILESCSCCCCNc1cc(C)nc(C(C)C)n1
InChIInChI=1S/C13H23N3S/c1-10(2)13-15-11(3)9-12(16-13)14-7-5-6-8-17-4/h9-10H,5-8H2,1-4H3,(H,14,15,16)
InChIKeyNOEZDDGDSAHWLS-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.46
Rot. Bonds7

About 6-methyl-N-(4-methylsulfanylbutyl)-2-propan-2-ylpyrimidin-4-amine

6-methyl-N-(4-methylsulfanylbutyl)-2-propan-2-ylpyrimidin-4-amine (PubChem CID 115637362) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 6-methyl-N-(4-methylsulfanylbutyl)-2-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-methyl-N-(4-methylsulfanylbutyl)-2-propan-2-ylpyrimidin-4-amine
PubChem CID115637362
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name6-methyl-N-(4-methylsulfanylbutyl)-2-propan-2-ylpyrimidin-4-amine
SMILESCSCCCCNc1cc(C)nc(C(C)C)n1
InChIInChI=1S/C13H23N3S/c1-10(2)13-15-11(3)9-12(16-13)14-7-5-6-8-17-4/h9-10H,5-8H2,1-4H3,(H,14,15,16)
InChIKeyNOEZDDGDSAHWLS-UHFFFAOYSA-N
XLogP3.46
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.46
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-methyl-N-(4-methylsulfanylbutyl)-2-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-methyl-N-(4-methylsulfanylbutyl)-2-propan-2-ylpyrimidin-4-amine (CID 115637362) is 6-methyl-N-(4-methylsulfanylbutyl)-2-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-methyl-N-(4-methylsulfanylbutyl)-2-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-methyl-N-(4-methylsulfanylbutyl)-2-propan-2-ylpyrimidin-4-amine is CSCCCCNc1cc(C)nc(C(C)C)n1.
What is the InChIKey of 6-methyl-N-(4-methylsulfanylbutyl)-2-propan-2-ylpyrimidin-4-amine?
The InChIKey is NOEZDDGDSAHWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-10(2)13-15-11(3)9-12(16-13)14-7-5-6-8-17-4/h9-10H,5-8H2,1-4H3,(H,14,15,16).
What are the key properties of 6-methyl-N-(4-methylsulfanylbutyl)-2-propan-2-ylpyrimidin-4-amine?
6-methyl-N-(4-methylsulfanylbutyl)-2-propan-2-ylpyrimidin-4-amine has a molecular weight of 253.41 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-(4-methylsulfanylbutyl)-2-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 115637362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).