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

C12H17ClN6 — CID 114168057

IUPAC2-tert-butyl-6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
SMILESCC(Nc1cc(Cl)nc(C(C)(C)C)n1)c1ncn[nH]1
InChIInChI=1S/C12H17ClN6/c1-7(10-14-6-15-19-10)16-9-5-8(13)17-11(18-9)12(2,3)4/h5-7H,1-4H3,(H,14,15,19)(H,16,17,18)
InChIKeyGCQMZQHYUNKATC-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.72
Rot. Bonds3

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

2-tert-butyl-6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine (PubChem CID 114168057) has the molecular formula C12H17ClN6 and a molecular weight of 280.76 g/mol. Its IUPAC name is 2-tert-butyl-6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
PubChem CID114168057
Molecular FormulaC12H17ClN6
Molecular Weight280.76 g/mol
Exact Mass280.12
IUPAC Name2-tert-butyl-6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine
SMILESCC(Nc1cc(Cl)nc(C(C)(C)C)n1)c1ncn[nH]1
InChIInChI=1S/C12H17ClN6/c1-7(10-14-6-15-19-10)16-9-5-8(13)17-11(18-9)12(2,3)4/h5-7H,1-4H3,(H,14,15,19)(H,16,17,18)
InChIKeyGCQMZQHYUNKATC-UHFFFAOYSA-N
XLogP2.72
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine (CID 114168057) is 2-tert-butyl-6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine is CC(Nc1cc(Cl)nc(C(C)(C)C)n1)c1ncn[nH]1.
What is the InChIKey of 2-tert-butyl-6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine?
The InChIKey is GCQMZQHYUNKATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN6/c1-7(10-14-6-15-19-10)16-9-5-8(13)17-11(18-9)12(2,3)4/h5-7H,1-4H3,(H,14,15,19)(H,16,17,18).
What are the key properties of 2-tert-butyl-6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine?
2-tert-butyl-6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine has a molecular weight of 280.76 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-chloro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 114168057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).