2-butylsulfanyl-N,N,5-trimethylpyrimidin-4-amine;hydrochloride

C11H20ClN3S — CID 54598792

IUPAC2-butylsulfanyl-N,N,5-trimethylpyrimidin-4-amine;hydrochloride
SMILESCCCCSc1ncc(C)c(N(C)C)n1.Cl
InChIInChI=1S/C11H19N3S.ClH/c1-5-6-7-15-11-12-8-9(2)10(13-11)14(3)4;/h8H,5-7H2,1-4H3;1H
InChIKeyVNJZVGKAXVJELV-UHFFFAOYSA-N
MW261.82 g/mol
LogP3.17
Rot. Bonds5

About 2-butylsulfanyl-N,N,5-trimethylpyrimidin-4-amine;hydrochloride

2-butylsulfanyl-N,N,5-trimethylpyrimidin-4-amine;hydrochloride (PubChem CID 54598792) has the molecular formula C11H20ClN3S and a molecular weight of 261.82 g/mol. Its IUPAC name is 2-butylsulfanyl-N,N,5-trimethylpyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name2-butylsulfanyl-N,N,5-trimethylpyrimidin-4-amine;hydrochloride
PubChem CID54598792
Molecular FormulaC11H20ClN3S
Molecular Weight261.82 g/mol
Exact Mass261.11
IUPAC Name2-butylsulfanyl-N,N,5-trimethylpyrimidin-4-amine;hydrochloride
SMILESCCCCSc1ncc(C)c(N(C)C)n1.Cl
InChIInChI=1S/C11H19N3S.ClH/c1-5-6-7-15-11-12-8-9(2)10(13-11)14(3)4;/h8H,5-7H2,1-4H3;1H
InChIKeyVNJZVGKAXVJELV-UHFFFAOYSA-N
XLogP3.17
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.82
LogP ≤ 53.17
H-Bond Donors ≤ 50
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 2-butylsulfanyl-N,N,5-trimethylpyrimidin-4-amine;hydrochloride?
The IUPAC name of 2-butylsulfanyl-N,N,5-trimethylpyrimidin-4-amine;hydrochloride (CID 54598792) is 2-butylsulfanyl-N,N,5-trimethylpyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 2-butylsulfanyl-N,N,5-trimethylpyrimidin-4-amine;hydrochloride?
The canonical SMILES for 2-butylsulfanyl-N,N,5-trimethylpyrimidin-4-amine;hydrochloride is CCCCSc1ncc(C)c(N(C)C)n1.Cl.
What is the InChIKey of 2-butylsulfanyl-N,N,5-trimethylpyrimidin-4-amine;hydrochloride?
The InChIKey is VNJZVGKAXVJELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3S.ClH/c1-5-6-7-15-11-12-8-9(2)10(13-11)14(3)4;/h8H,5-7H2,1-4H3;1H.
What are the key properties of 2-butylsulfanyl-N,N,5-trimethylpyrimidin-4-amine;hydrochloride?
2-butylsulfanyl-N,N,5-trimethylpyrimidin-4-amine;hydrochloride has a molecular weight of 261.82 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N,N,5-trimethylpyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 54598792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).