6-(4-tert-butylphenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine

C17H23N3S — CID 80962911

IUPAC6-(4-tert-butylphenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1nc(N)cc(Sc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C17H23N3S/c1-11(2)16-19-14(18)10-15(20-16)21-13-8-6-12(7-9-13)17(3,4)5/h6-11H,1-5H3,(H2,18,19,20)
InChIKeyFDIFYJFTAZOBDF-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.63
Rot. Bonds3

About 6-(4-tert-butylphenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine

6-(4-tert-butylphenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine (PubChem CID 80962911) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 6-(4-tert-butylphenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-tert-butylphenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine
PubChem CID80962911
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name6-(4-tert-butylphenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine
SMILESCC(C)c1nc(N)cc(Sc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C17H23N3S/c1-11(2)16-19-14(18)10-15(20-16)21-13-8-6-12(7-9-13)17(3,4)5/h6-11H,1-5H3,(H2,18,19,20)
InChIKeyFDIFYJFTAZOBDF-UHFFFAOYSA-N
XLogP4.63
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.63
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-2-propan-2-ylpyrimidin-4-amine?
The IUPAC name of 6-(4-tert-butylphenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine (CID 80962911) is 6-(4-tert-butylphenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-tert-butylphenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine?
The canonical SMILES for 6-(4-tert-butylphenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine is CC(C)c1nc(N)cc(Sc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 6-(4-tert-butylphenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine?
The InChIKey is FDIFYJFTAZOBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-11(2)16-19-14(18)10-15(20-16)21-13-8-6-12(7-9-13)17(3,4)5/h6-11H,1-5H3,(H2,18,19,20).
What are the key properties of 6-(4-tert-butylphenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine?
6-(4-tert-butylphenyl)sulfanyl-2-propan-2-ylpyrimidin-4-amine has a molecular weight of 301.46 g/mol, XLogP of 4.63, 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-2-propan-2-ylpyrimidin-4-amine is sourced from PubChem (CID 80962911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).