2-tert-butyl-6-pyrimidin-4-ylsulfanylpyrimidin-4-amine

C12H15N5S — CID 80963270

IUPAC2-tert-butyl-6-pyrimidin-4-ylsulfanylpyrimidin-4-amine
SMILESCC(C)(C)c1nc(N)cc(Sc2ccncn2)n1
InChIInChI=1S/C12H15N5S/c1-12(2,3)11-16-8(13)6-10(17-11)18-9-4-5-14-7-15-9/h4-7H,1-3H3,(H2,13,16,17)
InChIKeyNZHUVWYKPXAFFQ-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.30
Rot. Bonds2

About 2-tert-butyl-6-pyrimidin-4-ylsulfanylpyrimidin-4-amine

2-tert-butyl-6-pyrimidin-4-ylsulfanylpyrimidin-4-amine (PubChem CID 80963270) has the molecular formula C12H15N5S and a molecular weight of 261.35 g/mol. Its IUPAC name is 2-tert-butyl-6-pyrimidin-4-ylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-pyrimidin-4-ylsulfanylpyrimidin-4-amine
PubChem CID80963270
Molecular FormulaC12H15N5S
Molecular Weight261.35 g/mol
Exact Mass261.10
IUPAC Name2-tert-butyl-6-pyrimidin-4-ylsulfanylpyrimidin-4-amine
SMILESCC(C)(C)c1nc(N)cc(Sc2ccncn2)n1
InChIInChI=1S/C12H15N5S/c1-12(2,3)11-16-8(13)6-10(17-11)18-9-4-5-14-7-15-9/h4-7H,1-3H3,(H2,13,16,17)
InChIKeyNZHUVWYKPXAFFQ-UHFFFAOYSA-N
XLogP2.30
TPSA77.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-pyrimidin-4-ylsulfanylpyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-pyrimidin-4-ylsulfanylpyrimidin-4-amine (CID 80963270) is 2-tert-butyl-6-pyrimidin-4-ylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-pyrimidin-4-ylsulfanylpyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-pyrimidin-4-ylsulfanylpyrimidin-4-amine is CC(C)(C)c1nc(N)cc(Sc2ccncn2)n1.
What is the InChIKey of 2-tert-butyl-6-pyrimidin-4-ylsulfanylpyrimidin-4-amine?
The InChIKey is NZHUVWYKPXAFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5S/c1-12(2,3)11-16-8(13)6-10(17-11)18-9-4-5-14-7-15-9/h4-7H,1-3H3,(H2,13,16,17).
What are the key properties of 2-tert-butyl-6-pyrimidin-4-ylsulfanylpyrimidin-4-amine?
2-tert-butyl-6-pyrimidin-4-ylsulfanylpyrimidin-4-amine has a molecular weight of 261.35 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-pyrimidin-4-ylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 80963270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).