5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-2-amine

C10H13BrN6 — CID 80868019

IUPAC5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-2-amine
SMILESCCc1nc(CC)n(-c2nc(N)ncc2Br)n1
InChIInChI=1S/C10H13BrN6/c1-3-7-14-8(4-2)17(16-7)9-6(11)5-13-10(12)15-9/h5H,3-4H2,1-2H3,(H2,12,13,15)
InChIKeyXXASIQCTRVTOFC-UHFFFAOYSA-N
MW297.16 g/mol
LogP1.53
Rot. Bonds3

About 5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-2-amine

5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-2-amine (PubChem CID 80868019) has the molecular formula C10H13BrN6 and a molecular weight of 297.16 g/mol. Its IUPAC name is 5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-2-amine
PubChem CID80868019
Molecular FormulaC10H13BrN6
Molecular Weight297.16 g/mol
Exact Mass296.04
IUPAC Name5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-2-amine
SMILESCCc1nc(CC)n(-c2nc(N)ncc2Br)n1
InChIInChI=1S/C10H13BrN6/c1-3-7-14-8(4-2)17(16-7)9-6(11)5-13-10(12)15-9/h5H,3-4H2,1-2H3,(H2,12,13,15)
InChIKeyXXASIQCTRVTOFC-UHFFFAOYSA-N
XLogP1.53
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-2-amine (CID 80868019) is 5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-2-amine is CCc1nc(CC)n(-c2nc(N)ncc2Br)n1.
What is the InChIKey of 5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-2-amine?
The InChIKey is XXASIQCTRVTOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN6/c1-3-7-14-8(4-2)17(16-7)9-6(11)5-13-10(12)15-9/h5H,3-4H2,1-2H3,(H2,12,13,15).
What are the key properties of 5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-2-amine?
5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-2-amine has a molecular weight of 297.16 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 80868019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).