6-butylsulfanyl-2,5-dimethyl-N-propylpyrimidin-4-amine

C13H23N3S — CID 80883890

IUPAC6-butylsulfanyl-2,5-dimethyl-N-propylpyrimidin-4-amine
SMILESCCCCSc1nc(C)nc(NCCC)c1C
InChIInChI=1S/C13H23N3S/c1-5-7-9-17-13-10(3)12(14-8-6-2)15-11(4)16-13/h5-9H2,1-4H3,(H,14,15,16)
InChIKeyCTKOFKKXXHHXBC-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.81
Rot. Bonds7

About 6-butylsulfanyl-2,5-dimethyl-N-propylpyrimidin-4-amine

6-butylsulfanyl-2,5-dimethyl-N-propylpyrimidin-4-amine (PubChem CID 80883890) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 6-butylsulfanyl-2,5-dimethyl-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-butylsulfanyl-2,5-dimethyl-N-propylpyrimidin-4-amine
PubChem CID80883890
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name6-butylsulfanyl-2,5-dimethyl-N-propylpyrimidin-4-amine
SMILESCCCCSc1nc(C)nc(NCCC)c1C
InChIInChI=1S/C13H23N3S/c1-5-7-9-17-13-10(3)12(14-8-6-2)15-11(4)16-13/h5-9H2,1-4H3,(H,14,15,16)
InChIKeyCTKOFKKXXHHXBC-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
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-butylsulfanyl-2,5-dimethyl-N-propylpyrimidin-4-amine?
The IUPAC name of 6-butylsulfanyl-2,5-dimethyl-N-propylpyrimidin-4-amine (CID 80883890) is 6-butylsulfanyl-2,5-dimethyl-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-butylsulfanyl-2,5-dimethyl-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-butylsulfanyl-2,5-dimethyl-N-propylpyrimidin-4-amine is CCCCSc1nc(C)nc(NCCC)c1C.
What is the InChIKey of 6-butylsulfanyl-2,5-dimethyl-N-propylpyrimidin-4-amine?
The InChIKey is CTKOFKKXXHHXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-5-7-9-17-13-10(3)12(14-8-6-2)15-11(4)16-13/h5-9H2,1-4H3,(H,14,15,16).
What are the key properties of 6-butylsulfanyl-2,5-dimethyl-N-propylpyrimidin-4-amine?
6-butylsulfanyl-2,5-dimethyl-N-propylpyrimidin-4-amine has a molecular weight of 253.41 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylsulfanyl-2,5-dimethyl-N-propylpyrimidin-4-amine is sourced from PubChem (CID 80883890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).