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

C12H18N6 — CID 55045246

IUPAC6-tert-butyl-N-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine
SMILESCCNc1cc(C(C)(C)C)nc(-c2ncn[nH]2)n1
InChIInChI=1S/C12H18N6/c1-5-13-9-6-8(12(2,3)4)16-11(17-9)10-14-7-15-18-10/h6-7H,5H2,1-4H3,(H,13,16,17)(H,14,15,18)
InChIKeyNFVJAAQZSPYQEG-UHFFFAOYSA-N
MW246.32 g/mol
LogP1.99
Rot. Bonds3

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

6-tert-butyl-N-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine (PubChem CID 55045246) has the molecular formula C12H18N6 and a molecular weight of 246.32 g/mol. Its IUPAC name is 6-tert-butyl-N-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-tert-butyl-N-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine
PubChem CID55045246
Molecular FormulaC12H18N6
Molecular Weight246.32 g/mol
Exact Mass246.16
IUPAC Name6-tert-butyl-N-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine
SMILESCCNc1cc(C(C)(C)C)nc(-c2ncn[nH]2)n1
InChIInChI=1S/C12H18N6/c1-5-13-9-6-8(12(2,3)4)16-11(17-9)10-14-7-15-18-10/h6-7H,5H2,1-4H3,(H,13,16,17)(H,14,15,18)
InChIKeyNFVJAAQZSPYQEG-UHFFFAOYSA-N
XLogP1.99
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.32
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine?
The IUPAC name of 6-tert-butyl-N-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine (CID 55045246) is 6-tert-butyl-N-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-tert-butyl-N-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine?
The canonical SMILES for 6-tert-butyl-N-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine is CCNc1cc(C(C)(C)C)nc(-c2ncn[nH]2)n1.
What is the InChIKey of 6-tert-butyl-N-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine?
The InChIKey is NFVJAAQZSPYQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6/c1-5-13-9-6-8(12(2,3)4)16-11(17-9)10-14-7-15-18-10/h6-7H,5H2,1-4H3,(H,13,16,17)(H,14,15,18).
What are the key properties of 6-tert-butyl-N-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine?
6-tert-butyl-N-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine has a molecular weight of 246.32 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-ethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 55045246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).