N-tert-butyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-amine

C14H25N3S — CID 55092247

IUPACN-tert-butyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-amine
SMILESCc1cc(C)nc(SCCCCNC(C)(C)C)n1
InChIInChI=1S/C14H25N3S/c1-11-10-12(2)17-13(16-11)18-9-7-6-8-15-14(3,4)5/h10,15H,6-9H2,1-5H3
InChIKeyUVIILWVMUMJGNK-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.35
Rot. Bonds6

About N-tert-butyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-amine

N-tert-butyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-amine (PubChem CID 55092247) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is N-tert-butyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-amine
PubChem CID55092247
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC NameN-tert-butyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-amine
SMILESCc1cc(C)nc(SCCCCNC(C)(C)C)n1
InChIInChI=1S/C14H25N3S/c1-11-10-12(2)17-13(16-11)18-9-7-6-8-15-14(3,4)5/h10,15H,6-9H2,1-5H3
InChIKeyUVIILWVMUMJGNK-UHFFFAOYSA-N
XLogP3.35
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.35
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 N-tert-butyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-amine?
The IUPAC name of N-tert-butyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-amine (CID 55092247) is N-tert-butyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-amine.
What is the SMILES notation for N-tert-butyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-amine?
The canonical SMILES for N-tert-butyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-amine is Cc1cc(C)nc(SCCCCNC(C)(C)C)n1.
What is the InChIKey of N-tert-butyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-amine?
The InChIKey is UVIILWVMUMJGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-11-10-12(2)17-13(16-11)18-9-7-6-8-15-14(3,4)5/h10,15H,6-9H2,1-5H3.
What are the key properties of N-tert-butyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-amine?
N-tert-butyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-amine has a molecular weight of 267.44 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(4,6-dimethylpyrimidin-2-yl)sulfanylbutan-1-amine is sourced from PubChem (CID 55092247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).