3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile

C19H17N5O — CID 24823180

IUPAC3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc(NCC(O)c3ccccc3)n2)c1
InChIInChI=1S/C19H17N5O/c20-12-14-5-4-8-16(11-14)23-19-21-10-9-18(24-19)22-13-17(25)15-6-2-1-3-7-15/h1-11,17,25H,13H2,(H2,21,22,23,24)
InChIKeyNOMAFLLVBAWXQH-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.24
Rot. Bonds6

About 3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile

3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 24823180) has the molecular formula C19H17N5O and a molecular weight of 331.38 g/mol. Its IUPAC name is 3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile
PubChem CID24823180
Molecular FormulaC19H17N5O
Molecular Weight331.38 g/mol
Exact Mass331.14
IUPAC Name3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc(NCC(O)c3ccccc3)n2)c1
InChIInChI=1S/C19H17N5O/c20-12-14-5-4-8-16(11-14)23-19-21-10-9-18(24-19)22-13-17(25)15-6-2-1-3-7-15/h1-11,17,25H,13H2,(H2,21,22,23,24)
InChIKeyNOMAFLLVBAWXQH-UHFFFAOYSA-N
XLogP3.24
TPSA93.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-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

2-[[2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-1-phenylethanol
CID 24822683
4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoic acid
CID 69194326
2-[[2-(3-chloroanilino)pyrimidin-4-yl]amino]-1-(4-methylphenyl)ethanol
CID 24824262
2-[[2-(3-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906784
3-[[2-(4-bromoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112904486
3-[[4-methyl-6-(2-methylpropylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112908648
3-[[4-[2-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112905475
2,2-difluoro-6-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
CID 71125166
3-[[4-[(3-hydroxy-2-phenylpropyl)amino]pyrimidin-2-yl]amino]benzamide
CID 69192929
1-(3-methoxyphenyl)-2-[[2-(3-methylsulfonylanilino)pyrimidin-4-yl]amino]ethanol
CID 24824538
ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate
CID 112906530
(2,2,2-trifluoroacetyl) 4-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzoate
CID 87729719

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile (CID 24823180) is 3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile is N#Cc1cccc(Nc2nccc(NCC(O)c3ccccc3)n2)c1.
What is the InChIKey of 3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is NOMAFLLVBAWXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O/c20-12-14-5-4-8-16(11-14)23-19-21-10-9-18(24-19)22-13-17(25)15-6-2-1-3-7-15/h1-11,17,25H,13H2,(H2,21,22,23,24).
What are the key properties of 3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile?
3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 331.38 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(2-hydroxy-2-phenylethyl)amino]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 24823180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).