2-tert-butyl-4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine

C18H26N6 — CID 139004229

IUPAC2-tert-butyl-4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine
SMILESCC(C)(C)c1nccc(N2CCC(c3nncn3C3CC3)CC2)n1
InChIInChI=1S/C18H26N6/c1-18(2,3)17-19-9-6-15(21-17)23-10-7-13(8-11-23)16-22-20-12-24(16)14-4-5-14/h6,9,12-14H,4-5,7-8,10-11H2,1-3H3
InChIKeyKFWLCZQITXGCGB-UHFFFAOYSA-N
MW326.45 g/mol
LogP3.08
Rot. Bonds3

About 2-tert-butyl-4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine

2-tert-butyl-4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine (PubChem CID 139004229) has the molecular formula C18H26N6 and a molecular weight of 326.45 g/mol. Its IUPAC name is 2-tert-butyl-4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine
PubChem CID139004229
Molecular FormulaC18H26N6
Molecular Weight326.45 g/mol
Exact Mass326.22
IUPAC Name2-tert-butyl-4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine
SMILESCC(C)(C)c1nccc(N2CCC(c3nncn3C3CC3)CC2)n1
InChIInChI=1S/C18H26N6/c1-18(2,3)17-19-9-6-15(21-17)23-10-7-13(8-11-23)16-22-20-12-24(16)14-4-5-14/h6,9,12-14H,4-5,7-8,10-11H2,1-3H3
InChIKeyKFWLCZQITXGCGB-UHFFFAOYSA-N
XLogP3.08
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 53.08
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-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine?
The IUPAC name of 2-tert-butyl-4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine (CID 139004229) is 2-tert-butyl-4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine?
The canonical SMILES for 2-tert-butyl-4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine is CC(C)(C)c1nccc(N2CCC(c3nncn3C3CC3)CC2)n1.
What is the InChIKey of 2-tert-butyl-4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine?
The InChIKey is KFWLCZQITXGCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6/c1-18(2,3)17-19-9-6-15(21-17)23-10-7-13(8-11-23)16-22-20-12-24(16)14-4-5-14/h6,9,12-14H,4-5,7-8,10-11H2,1-3H3.
What are the key properties of 2-tert-butyl-4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine?
2-tert-butyl-4-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine has a molecular weight of 326.45 g/mol, XLogP of 3.08, 3 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-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidine is sourced from PubChem (CID 139004229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).