2-(6-bromo-2-pyridinyl)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile

C16H15BrN8 — CID 11749911

IUPAC2-(6-bromo-2-pyridinyl)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1cccc(Br)n1)c1ccnc(NCCCn2cncn2)n1
InChIInChI=1S/C16H15BrN8/c17-15-4-1-3-13(23-15)12(9-18)14-5-7-21-16(24-14)20-6-2-8-25-11-19-10-22-25/h1,3-5,7,10-12H,2,6,8H2,(H,20,21,24)
InChIKeyIPKRVRPMTFXUHM-UHFFFAOYSA-N
MW399.26 g/mol
LogP2.38
Rot. Bonds7

About 2-(6-bromo-2-pyridinyl)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile

2-(6-bromo-2-pyridinyl)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile (PubChem CID 11749911) has the molecular formula C16H15BrN8 and a molecular weight of 399.26 g/mol. Its IUPAC name is 2-(6-bromo-2-pyridinyl)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(6-bromo-2-pyridinyl)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
PubChem CID11749911
Molecular FormulaC16H15BrN8
Molecular Weight399.26 g/mol
Exact Mass398.06
IUPAC Name2-(6-bromo-2-pyridinyl)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
SMILESN#CC(c1cccc(Br)n1)c1ccnc(NCCCn2cncn2)n1
InChIInChI=1S/C16H15BrN8/c17-15-4-1-3-13(23-15)12(9-18)14-5-7-21-16(24-14)20-6-2-8-25-11-19-10-22-25/h1,3-5,7,10-12H,2,6,8H2,(H,20,21,24)
InChIKeyIPKRVRPMTFXUHM-UHFFFAOYSA-N
XLogP2.38
TPSA105.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.26
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(6-bromo-2-pyridinyl)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-2-pyridinyl)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-(6-bromo-2-pyridinyl)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile (CID 11749911) is 2-(6-bromo-2-pyridinyl)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-(6-bromo-2-pyridinyl)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-(6-bromo-2-pyridinyl)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile is N#CC(c1cccc(Br)n1)c1ccnc(NCCCn2cncn2)n1.
What is the InChIKey of 2-(6-bromo-2-pyridinyl)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
The InChIKey is IPKRVRPMTFXUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN8/c17-15-4-1-3-13(23-15)12(9-18)14-5-7-21-16(24-14)20-6-2-8-25-11-19-10-22-25/h1,3-5,7,10-12H,2,6,8H2,(H,20,21,24).
What are the key properties of 2-(6-bromo-2-pyridinyl)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
2-(6-bromo-2-pyridinyl)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile has a molecular weight of 399.26 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-2-pyridinyl)-2-[2-[3-(1,2,4-triazol-1-yl)propylamino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 11749911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).