6-(4-tert-butylphenyl)sulfanyl-N,2-dimethylpyrimidin-4-amine

C16H21N3S — CID 80893059

IUPAC6-(4-tert-butylphenyl)sulfanyl-N,2-dimethylpyrimidin-4-amine
SMILESCNc1cc(Sc2ccc(C(C)(C)C)cc2)nc(C)n1
InChIInChI=1S/C16H21N3S/c1-11-18-14(17-5)10-15(19-11)20-13-8-6-12(7-9-13)16(2,3)4/h6-10H,1-5H3,(H,17,18,19)
InChIKeyKWFDOKBNEZEAMM-UHFFFAOYSA-N
MW287.43 g/mol
LogP4.28
Rot. Bonds3

About 6-(4-tert-butylphenyl)sulfanyl-N,2-dimethylpyrimidin-4-amine

6-(4-tert-butylphenyl)sulfanyl-N,2-dimethylpyrimidin-4-amine (PubChem CID 80893059) has the molecular formula C16H21N3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)sulfanyl-N,2-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)sulfanyl-N,2-dimethylpyrimidin-4-amine
PubChem CID80893059
Molecular FormulaC16H21N3S
Molecular Weight287.43 g/mol
Exact Mass287.15
IUPAC Name6-(4-tert-butylphenyl)sulfanyl-N,2-dimethylpyrimidin-4-amine
SMILESCNc1cc(Sc2ccc(C(C)(C)C)cc2)nc(C)n1
InChIInChI=1S/C16H21N3S/c1-11-18-14(17-5)10-15(19-11)20-13-8-6-12(7-9-13)16(2,3)4/h6-10H,1-5H3,(H,17,18,19)
InChIKeyKWFDOKBNEZEAMM-UHFFFAOYSA-N
XLogP4.28
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butylphenyl)sulfanyl-N,2-dimethylpyrimidin-4-amine?
The IUPAC name of 6-(4-tert-butylphenyl)sulfanyl-N,2-dimethylpyrimidin-4-amine (CID 80893059) is 6-(4-tert-butylphenyl)sulfanyl-N,2-dimethylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-tert-butylphenyl)sulfanyl-N,2-dimethylpyrimidin-4-amine?
The canonical SMILES for 6-(4-tert-butylphenyl)sulfanyl-N,2-dimethylpyrimidin-4-amine is CNc1cc(Sc2ccc(C(C)(C)C)cc2)nc(C)n1.
What is the InChIKey of 6-(4-tert-butylphenyl)sulfanyl-N,2-dimethylpyrimidin-4-amine?
The InChIKey is KWFDOKBNEZEAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S/c1-11-18-14(17-5)10-15(19-11)20-13-8-6-12(7-9-13)16(2,3)4/h6-10H,1-5H3,(H,17,18,19).
What are the key properties of 6-(4-tert-butylphenyl)sulfanyl-N,2-dimethylpyrimidin-4-amine?
6-(4-tert-butylphenyl)sulfanyl-N,2-dimethylpyrimidin-4-amine has a molecular weight of 287.43 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butylphenyl)sulfanyl-N,2-dimethylpyrimidin-4-amine is sourced from PubChem (CID 80893059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).