5-bromo-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine

C6H4BrClN6 — CID 90304346

IUPAC5-bromo-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine
SMILESNc1nc(-c2ncn[nH]2)nc(Cl)c1Br
InChIInChI=1S/C6H4BrClN6/c7-2-3(8)12-6(13-4(2)9)5-10-1-11-14-5/h1H,(H2,9,12,13)(H,10,11,14)
InChIKeyBXAGITTVEJVZGF-UHFFFAOYSA-N
MW275.50 g/mol
LogP1.26
Rot. Bonds1

About 5-bromo-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine

5-bromo-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine (PubChem CID 90304346) has the molecular formula C6H4BrClN6 and a molecular weight of 275.50 g/mol. Its IUPAC name is 5-bromo-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine
PubChem CID90304346
Molecular FormulaC6H4BrClN6
Molecular Weight275.50 g/mol
Exact Mass273.94
IUPAC Name5-bromo-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine
SMILESNc1nc(-c2ncn[nH]2)nc(Cl)c1Br
InChIInChI=1S/C6H4BrClN6/c7-2-3(8)12-6(13-4(2)9)5-10-1-11-14-5/h1H,(H2,9,12,13)(H,10,11,14)
InChIKeyBXAGITTVEJVZGF-UHFFFAOYSA-N
XLogP1.26
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.50
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine (CID 90304346) is 5-bromo-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine is Nc1nc(-c2ncn[nH]2)nc(Cl)c1Br.
What is the InChIKey of 5-bromo-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine?
The InChIKey is BXAGITTVEJVZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrClN6/c7-2-3(8)12-6(13-4(2)9)5-10-1-11-14-5/h1H,(H2,9,12,13)(H,10,11,14).
What are the key properties of 5-bromo-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine?
5-bromo-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine has a molecular weight of 275.50 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-2-(1H-1,2,4-triazol-5-yl)pyrimidin-4-amine is sourced from PubChem (CID 90304346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).