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

C11H15BrN6 — CID 66307006

IUPAC5-bromo-6-tert-butyl-N-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine
SMILESCNc1nc(-c2ncn[nH]2)nc(C(C)(C)C)c1Br
InChIInChI=1S/C11H15BrN6/c1-11(2,3)7-6(12)8(13-4)17-10(16-7)9-14-5-15-18-9/h5H,1-4H3,(H,13,16,17)(H,14,15,18)
InChIKeyOYBXUTFUYBBYBD-UHFFFAOYSA-N
MW311.19 g/mol
LogP2.36
Rot. Bonds2

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

5-bromo-6-tert-butyl-N-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine (PubChem CID 66307006) has the molecular formula C11H15BrN6 and a molecular weight of 311.19 g/mol. Its IUPAC name is 5-bromo-6-tert-butyl-N-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-tert-butyl-N-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine
PubChem CID66307006
Molecular FormulaC11H15BrN6
Molecular Weight311.19 g/mol
Exact Mass310.05
IUPAC Name5-bromo-6-tert-butyl-N-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine
SMILESCNc1nc(-c2ncn[nH]2)nc(C(C)(C)C)c1Br
InChIInChI=1S/C11H15BrN6/c1-11(2,3)7-6(12)8(13-4)17-10(16-7)9-14-5-15-18-9/h5H,1-4H3,(H,13,16,17)(H,14,15,18)
InChIKeyOYBXUTFUYBBYBD-UHFFFAOYSA-N
XLogP2.36
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.19
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-tert-butyl-N-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-tert-butyl-N-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine (CID 66307006) is 5-bromo-6-tert-butyl-N-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-tert-butyl-N-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-tert-butyl-N-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine is CNc1nc(-c2ncn[nH]2)nc(C(C)(C)C)c1Br.
What is the InChIKey of 5-bromo-6-tert-butyl-N-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine?
The InChIKey is OYBXUTFUYBBYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN6/c1-11(2,3)7-6(12)8(13-4)17-10(16-7)9-14-5-15-18-9/h5H,1-4H3,(H,13,16,17)(H,14,15,18).
What are the key properties of 5-bromo-6-tert-butyl-N-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine?
5-bromo-6-tert-butyl-N-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine has a molecular weight of 311.19 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-tert-butyl-N-methyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 66307006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).