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

C7H6BrClN6 — CID 106193116

IUPAC5-bromo-6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
SMILESClc1ncnc(NCc2ncn[nH]2)c1Br
InChIInChI=1S/C7H6BrClN6/c8-5-6(9)12-2-13-7(5)10-1-4-11-3-14-15-4/h2-3H,1H2,(H,10,12,13)(H,11,14,15)
InChIKeyBCRFDQMFPZTCMJ-UHFFFAOYSA-N
MW289.52 g/mol
LogP1.62
Rot. Bonds3

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

5-bromo-6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine (PubChem CID 106193116) has the molecular formula C7H6BrClN6 and a molecular weight of 289.52 g/mol. Its IUPAC name is 5-bromo-6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
PubChem CID106193116
Molecular FormulaC7H6BrClN6
Molecular Weight289.52 g/mol
Exact Mass287.95
IUPAC Name5-bromo-6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine
SMILESClc1ncnc(NCc2ncn[nH]2)c1Br
InChIInChI=1S/C7H6BrClN6/c8-5-6(9)12-2-13-7(5)10-1-4-11-3-14-15-4/h2-3H,1H2,(H,10,12,13)(H,11,14,15)
InChIKeyBCRFDQMFPZTCMJ-UHFFFAOYSA-N
XLogP1.62
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.52
LogP ≤ 51.62
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-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine (CID 106193116) is 5-bromo-6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine is Clc1ncnc(NCc2ncn[nH]2)c1Br.
What is the InChIKey of 5-bromo-6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine?
The InChIKey is BCRFDQMFPZTCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClN6/c8-5-6(9)12-2-13-7(5)10-1-4-11-3-14-15-4/h2-3H,1H2,(H,10,12,13)(H,11,14,15).
What are the key properties of 5-bromo-6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine?
5-bromo-6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine has a molecular weight of 289.52 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-N-(1H-1,2,4-triazol-5-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 106193116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).