2-tert-butyl-4-[4-(triazol-1-yl)piperidin-1-yl]pyrimidine

C15H22N6 — CID 133455634

IUPAC2-tert-butyl-4-[4-(triazol-1-yl)piperidin-1-yl]pyrimidine
SMILESCC(C)(C)c1nccc(N2CCC(n3ccnn3)CC2)n1
InChIInChI=1S/C15H22N6/c1-15(2,3)14-16-7-4-13(18-14)20-9-5-12(6-10-20)21-11-8-17-19-21/h4,7-8,11-12H,5-6,9-10H2,1-3H3
InChIKeyKHYDYORHUHZHMB-UHFFFAOYSA-N
MW286.38 g/mol
LogP2.21
Rot. Bonds2

About 2-tert-butyl-4-[4-(triazol-1-yl)piperidin-1-yl]pyrimidine

2-tert-butyl-4-[4-(triazol-1-yl)piperidin-1-yl]pyrimidine (PubChem CID 133455634) has the molecular formula C15H22N6 and a molecular weight of 286.38 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-(triazol-1-yl)piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-[4-(triazol-1-yl)piperidin-1-yl]pyrimidine
PubChem CID133455634
Molecular FormulaC15H22N6
Molecular Weight286.38 g/mol
Exact Mass286.19
IUPAC Name2-tert-butyl-4-[4-(triazol-1-yl)piperidin-1-yl]pyrimidine
SMILESCC(C)(C)c1nccc(N2CCC(n3ccnn3)CC2)n1
InChIInChI=1S/C15H22N6/c1-15(2,3)14-16-7-4-13(18-14)20-9-5-12(6-10-20)21-11-8-17-19-21/h4,7-8,11-12H,5-6,9-10H2,1-3H3
InChIKeyKHYDYORHUHZHMB-UHFFFAOYSA-N
XLogP2.21
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[4-(triazol-1-yl)piperidin-1-yl]pyrimidine?
The IUPAC name of 2-tert-butyl-4-[4-(triazol-1-yl)piperidin-1-yl]pyrimidine (CID 133455634) is 2-tert-butyl-4-[4-(triazol-1-yl)piperidin-1-yl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-[4-(triazol-1-yl)piperidin-1-yl]pyrimidine?
The canonical SMILES for 2-tert-butyl-4-[4-(triazol-1-yl)piperidin-1-yl]pyrimidine is CC(C)(C)c1nccc(N2CCC(n3ccnn3)CC2)n1.
What is the InChIKey of 2-tert-butyl-4-[4-(triazol-1-yl)piperidin-1-yl]pyrimidine?
The InChIKey is KHYDYORHUHZHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6/c1-15(2,3)14-16-7-4-13(18-14)20-9-5-12(6-10-20)21-11-8-17-19-21/h4,7-8,11-12H,5-6,9-10H2,1-3H3.
What are the key properties of 2-tert-butyl-4-[4-(triazol-1-yl)piperidin-1-yl]pyrimidine?
2-tert-butyl-4-[4-(triazol-1-yl)piperidin-1-yl]pyrimidine has a molecular weight of 286.38 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[4-(triazol-1-yl)piperidin-1-yl]pyrimidine is sourced from PubChem (CID 133455634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).