6-tert-butyl-5-fluoro-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-amine

C12H17FN6 — CID 171324025

IUPAC6-tert-butyl-5-fluoro-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-amine
SMILESCC(C)(C)c1ncnc(NCCn2cncn2)c1F
InChIInChI=1S/C12H17FN6/c1-12(2,3)10-9(13)11(17-7-16-10)15-4-5-19-8-14-6-18-19/h6-8H,4-5H2,1-3H3,(H,15,16,17)
InChIKeyBIQSQBSVAMCQBI-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.62
Rot. Bonds4

About 6-tert-butyl-5-fluoro-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-amine

6-tert-butyl-5-fluoro-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-amine (PubChem CID 171324025) has the molecular formula C12H17FN6 and a molecular weight of 264.31 g/mol. Its IUPAC name is 6-tert-butyl-5-fluoro-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-5-fluoro-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-amine
PubChem CID171324025
Molecular FormulaC12H17FN6
Molecular Weight264.31 g/mol
Exact Mass264.15
IUPAC Name6-tert-butyl-5-fluoro-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-amine
SMILESCC(C)(C)c1ncnc(NCCn2cncn2)c1F
InChIInChI=1S/C12H17FN6/c1-12(2,3)10-9(13)11(17-7-16-10)15-4-5-19-8-14-6-18-19/h6-8H,4-5H2,1-3H3,(H,15,16,17)
InChIKeyBIQSQBSVAMCQBI-UHFFFAOYSA-N
XLogP1.62
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-5-fluoro-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-5-fluoro-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-amine (CID 171324025) is 6-tert-butyl-5-fluoro-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-5-fluoro-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-5-fluoro-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-amine is CC(C)(C)c1ncnc(NCCn2cncn2)c1F.
What is the InChIKey of 6-tert-butyl-5-fluoro-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-amine?
The InChIKey is BIQSQBSVAMCQBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN6/c1-12(2,3)10-9(13)11(17-7-16-10)15-4-5-19-8-14-6-18-19/h6-8H,4-5H2,1-3H3,(H,15,16,17).
What are the key properties of 6-tert-butyl-5-fluoro-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-amine?
6-tert-butyl-5-fluoro-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-amine has a molecular weight of 264.31 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-5-fluoro-N-[2-(1,2,4-triazol-1-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 171324025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).