4-[[4-[(2-bromophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile

C19H15BrN4O — CID 56664880

IUPAC4-[[4-[(2-bromophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)nc1C(O)c1ccccc1Br
InChIInChI=1S/C19H15BrN4O/c1-12-11-22-19(23-14-8-6-13(10-21)7-9-14)24-17(12)18(25)15-4-2-3-5-16(15)20/h2-9,11,18,25H,1H3,(H,22,23,24)
InChIKeyVAZWEQGUDFNXPD-UHFFFAOYSA-N
MW395.26 g/mol
LogP4.24
Rot. Bonds4

About 4-[[4-[(2-bromophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile

4-[[4-[(2-bromophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile (PubChem CID 56664880) has the molecular formula C19H15BrN4O and a molecular weight of 395.26 g/mol. Its IUPAC name is 4-[[4-[(2-bromophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2-bromophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
PubChem CID56664880
Molecular FormulaC19H15BrN4O
Molecular Weight395.26 g/mol
Exact Mass394.04
IUPAC Name4-[[4-[(2-bromophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
SMILESCc1cnc(Nc2ccc(C#N)cc2)nc1C(O)c1ccccc1Br
InChIInChI=1S/C19H15BrN4O/c1-12-11-22-19(23-14-8-6-13(10-21)7-9-14)24-17(12)18(25)15-4-2-3-5-16(15)20/h2-9,11,18,25H,1H3,(H,22,23,24)
InChIKeyVAZWEQGUDFNXPD-UHFFFAOYSA-N
XLogP4.24
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[(2-bromophenyl)-hydroxymethyl]-5-methylpyrimidin-2-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

4-[[4-[hydroxy-(2-methylphenyl)methyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
CID 56675190
4-[[4-[(4-fluorophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
CID 56668300
4-[[4-[1-(4-fluorophenyl)-1-hydroxyethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile
CID 86578057
4-[[5-bromo-2-(2,3,4-trimethylanilino)pyrimidin-4-yl]amino]benzonitrile
CID 69489049
4-[2-(4-cyanoanilino)-5-phenylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 160641297
4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
CID 56675188
4-[[2-(4-cyanoanilino)-5-ethenylpyrimidin-4-yl]amino]-3,5-dimethylbenzonitrile
CID 44576555
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]-5-(1-hydroxyethyl)pyrimidin-2-yl]amino]benzonitrile
CID 24876120
4-[[4-(ethylamino)-5-iodopyrimidin-2-yl]amino]benzonitrile
CID 90052289
4-[[5-chloro-4-(2,4,6-trimethylphenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 22170104
2-bromo-N-[5-(4-cyanoanilino)-2-pyridinyl]benzamide
CID 113037262
4-(2-bromo-6-fluoroanilino)benzonitrile
CID 107600374

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-bromophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(2-bromophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile (CID 56664880) is 4-[[4-[(2-bromophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(2-bromophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(2-bromophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile is Cc1cnc(Nc2ccc(C#N)cc2)nc1C(O)c1ccccc1Br.
What is the InChIKey of 4-[[4-[(2-bromophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
The InChIKey is VAZWEQGUDFNXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O/c1-12-11-22-19(23-14-8-6-13(10-21)7-9-14)24-17(12)18(25)15-4-2-3-5-16(15)20/h2-9,11,18,25H,1H3,(H,22,23,24).
What are the key properties of 4-[[4-[(2-bromophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(2-bromophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile has a molecular weight of 395.26 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-bromophenyl)-hydroxymethyl]-5-methylpyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 56664880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).