3-bromo-4-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile

C14H15BrN6 — CID 107795538

IUPAC3-bromo-4-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
SMILESCC(C)c1c(NN)ncnc1Nc1ccc(C#N)cc1Br
InChIInChI=1S/C14H15BrN6/c1-8(2)12-13(18-7-19-14(12)21-17)20-11-4-3-9(6-16)5-10(11)15/h3-5,7-8H,17H2,1-2H3,(H2,18,19,20,21)
InChIKeyBLNOVQRKADSQNA-UHFFFAOYSA-N
MW347.22 g/mol
LogP3.26
Rot. Bonds4

About 3-bromo-4-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile

3-bromo-4-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile (PubChem CID 107795538) has the molecular formula C14H15BrN6 and a molecular weight of 347.22 g/mol. Its IUPAC name is 3-bromo-4-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name3-bromo-4-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
PubChem CID107795538
Molecular FormulaC14H15BrN6
Molecular Weight347.22 g/mol
Exact Mass346.05
IUPAC Name3-bromo-4-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile
SMILESCC(C)c1c(NN)ncnc1Nc1ccc(C#N)cc1Br
InChIInChI=1S/C14H15BrN6/c1-8(2)12-13(18-7-19-14(12)21-17)20-11-4-3-9(6-16)5-10(11)15/h3-5,7-8H,17H2,1-2H3,(H2,18,19,20,21)
InChIKeyBLNOVQRKADSQNA-UHFFFAOYSA-N
XLogP3.26
TPSA99.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-bromo-4-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

3-bromo-4-[[6-(methylamino)-5-propan-2-ylpyrimidin-4-yl]amino]benzonitrile
CID 107795200
N-(4-bromo-2-methylphenyl)-6-hydrazinyl-5-propan-2-ylpyrimidin-4-amine
CID 80921013
3-bromo-4-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]benzonitrile
CID 107795355
3-bromo-4-[(3,5-dichloro-6-hydrazinyl-2-pyridinyl)amino]benzonitrile
CID 107795514
4-N-(2,4-dibromophenyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80800982
4-[(3-amino-5-bromo-2-pyridinyl)amino]-3-bromobenzonitrile
CID 107787260
4-[(2-amino-5-bromopyrimidin-4-yl)amino]-3-bromobenzonitrile
CID 107795143
N-(5-bromo-2-methoxyphenyl)-6-hydrazinyl-5-propan-2-ylpyrimidin-4-amine
CID 80902212
2-[(6-amino-5-propan-2-ylpyrimidin-4-yl)amino]-5-bromobenzonitrile
CID 82713314
3-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)-methylamino]benzonitrile
CID 80904964
3-bromo-4-[(5-fluoro-2-hydrazinylpyrimidin-4-yl)amino]benzonitrile
CID 114002302
N-(5-chloro-2-fluorophenyl)-6-hydrazinyl-5-propan-2-ylpyrimidin-4-amine
CID 80906889

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile?
The IUPAC name of 3-bromo-4-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile (CID 107795538) is 3-bromo-4-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 3-bromo-4-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile?
The canonical SMILES for 3-bromo-4-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile is CC(C)c1c(NN)ncnc1Nc1ccc(C#N)cc1Br.
What is the InChIKey of 3-bromo-4-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile?
The InChIKey is BLNOVQRKADSQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN6/c1-8(2)12-13(18-7-19-14(12)21-17)20-11-4-3-9(6-16)5-10(11)15/h3-5,7-8H,17H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 3-bromo-4-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile?
3-bromo-4-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile has a molecular weight of 347.22 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(6-hydrazinyl-5-propan-2-ylpyrimidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 107795538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).