2-tert-butyl-6-N,5-dimethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine

C14H26N4S — CID 80983862

IUPAC2-tert-butyl-6-N,5-dimethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine
SMILESCNc1nc(C(C)(C)C)nc(NCCCSC)c1C
InChIInChI=1S/C14H26N4S/c1-10-11(15-5)17-13(14(2,3)4)18-12(10)16-8-7-9-19-6/h7-9H2,1-6H3,(H2,15,16,17,18)
InChIKeyLJQDWAUMUBHOKD-UHFFFAOYSA-N
MW282.46 g/mol
LogP3.29
Rot. Bonds6

About 2-tert-butyl-6-N,5-dimethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine

2-tert-butyl-6-N,5-dimethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine (PubChem CID 80983862) has the molecular formula C14H26N4S and a molecular weight of 282.46 g/mol. Its IUPAC name is 2-tert-butyl-6-N,5-dimethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-6-N,5-dimethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine
PubChem CID80983862
Molecular FormulaC14H26N4S
Molecular Weight282.46 g/mol
Exact Mass282.19
IUPAC Name2-tert-butyl-6-N,5-dimethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine
SMILESCNc1nc(C(C)(C)C)nc(NCCCSC)c1C
InChIInChI=1S/C14H26N4S/c1-10-11(15-5)17-13(14(2,3)4)18-12(10)16-8-7-9-19-6/h7-9H2,1-6H3,(H2,15,16,17,18)
InChIKeyLJQDWAUMUBHOKD-UHFFFAOYSA-N
XLogP3.29
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-6-N,5-dimethyl-4-N-(3-propoxypropyl)pyrimidine-4,6-diamine
CID 82941053
2-tert-butyl-4-N-[2-(dimethylamino)ethyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80981185
2-tert-butyl-6-N,5-dimethyl-4-N-(2-methyl-3-methylsulfanylpropyl)pyrimidine-4,6-diamine
CID 80983553
2-tert-butyl-4-N-[2-(diethylamino)ethyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80981478
2-tert-butyl-5-methyl-4-N-pentyl-6-N-propylpyrimidine-4,6-diamine
CID 80982152
2-tert-butyl-6-N,5-dimethyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80980888
5-methyl-4-N-(3-methylsulfanylpropyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80984789
2-[[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]acetamide
CID 80981514
2-tert-butyl-4-N-[2-(dimethylamino)propyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80982434
2-[2-[[2-tert-butyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]ethoxy]acetamide
CID 106241770
2-tert-butyl-4-N-(2-ethoxy-2-methylpropyl)-6-N,5-dimethylpyrimidine-4,6-diamine
CID 114944764
2-tert-butyl-6-N-ethyl-4-N-(4-methoxybutyl)-5-methylpyrimidine-4,6-diamine
CID 80983933

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-N,5-dimethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-tert-butyl-6-N,5-dimethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine (CID 80983862) is 2-tert-butyl-6-N,5-dimethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-tert-butyl-6-N,5-dimethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-tert-butyl-6-N,5-dimethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine is CNc1nc(C(C)(C)C)nc(NCCCSC)c1C.
What is the InChIKey of 2-tert-butyl-6-N,5-dimethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine?
The InChIKey is LJQDWAUMUBHOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4S/c1-10-11(15-5)17-13(14(2,3)4)18-12(10)16-8-7-9-19-6/h7-9H2,1-6H3,(H2,15,16,17,18).
What are the key properties of 2-tert-butyl-6-N,5-dimethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine?
2-tert-butyl-6-N,5-dimethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine has a molecular weight of 282.46 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-N,5-dimethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80983862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).