5-bromo-N-[(1-pyridin-4-yltriazol-4-yl)methyl]pyrimidin-2-amine

C12H10BrN7 — CID 138988368

IUPAC5-bromo-N-[(1-pyridin-4-yltriazol-4-yl)methyl]pyrimidin-2-amine
SMILESBrc1cnc(NCc2cn(-c3ccncc3)nn2)nc1
InChIInChI=1S/C12H10BrN7/c13-9-5-15-12(16-6-9)17-7-10-8-20(19-18-10)11-1-3-14-4-2-11/h1-6,8H,7H2,(H,15,16,17)
InChIKeyVICRKZPIAFINHA-UHFFFAOYSA-N
MW332.17 g/mol
LogP1.83
Rot. Bonds4

About 5-bromo-N-[(1-pyridin-4-yltriazol-4-yl)methyl]pyrimidin-2-amine

5-bromo-N-[(1-pyridin-4-yltriazol-4-yl)methyl]pyrimidin-2-amine (PubChem CID 138988368) has the molecular formula C12H10BrN7 and a molecular weight of 332.17 g/mol. Its IUPAC name is 5-bromo-N-[(1-pyridin-4-yltriazol-4-yl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-[(1-pyridin-4-yltriazol-4-yl)methyl]pyrimidin-2-amine
PubChem CID138988368
Molecular FormulaC12H10BrN7
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Name5-bromo-N-[(1-pyridin-4-yltriazol-4-yl)methyl]pyrimidin-2-amine
SMILESBrc1cnc(NCc2cn(-c3ccncc3)nn2)nc1
InChIInChI=1S/C12H10BrN7/c13-9-5-15-12(16-6-9)17-7-10-8-20(19-18-10)11-1-3-14-4-2-11/h1-6,8H,7H2,(H,15,16,17)
InChIKeyVICRKZPIAFINHA-UHFFFAOYSA-N
XLogP1.83
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(1-pyridin-4-yltriazol-4-yl)methyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-[(1-pyridin-4-yltriazol-4-yl)methyl]pyrimidin-2-amine (CID 138988368) is 5-bromo-N-[(1-pyridin-4-yltriazol-4-yl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-[(1-pyridin-4-yltriazol-4-yl)methyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-[(1-pyridin-4-yltriazol-4-yl)methyl]pyrimidin-2-amine is Brc1cnc(NCc2cn(-c3ccncc3)nn2)nc1.
What is the InChIKey of 5-bromo-N-[(1-pyridin-4-yltriazol-4-yl)methyl]pyrimidin-2-amine?
The InChIKey is VICRKZPIAFINHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN7/c13-9-5-15-12(16-6-9)17-7-10-8-20(19-18-10)11-1-3-14-4-2-11/h1-6,8H,7H2,(H,15,16,17).
What are the key properties of 5-bromo-N-[(1-pyridin-4-yltriazol-4-yl)methyl]pyrimidin-2-amine?
5-bromo-N-[(1-pyridin-4-yltriazol-4-yl)methyl]pyrimidin-2-amine has a molecular weight of 332.17 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(1-pyridin-4-yltriazol-4-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 138988368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).