4-[[4-[(2-chlorophenyl)-(cyclopropylamino)methyl]pyrimidin-2-yl]amino]benzonitrile

C21H18ClN5 — CID 90681303

IUPAC4-[[4-[(2-chlorophenyl)-(cyclopropylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(C(NC3CC3)c3ccccc3Cl)n2)cc1
InChIInChI=1S/C21H18ClN5/c22-18-4-2-1-3-17(18)20(25-15-9-10-15)19-11-12-24-21(27-19)26-16-7-5-14(13-23)6-8-16/h1-8,11-12,15,20,25H,9-10H2,(H,24,26,27)
InChIKeyDCHBQOBJLLOKMU-UHFFFAOYSA-N
MW375.86 g/mol
LogP4.59
Rot. Bonds6

About 4-[[4-[(2-chlorophenyl)-(cyclopropylamino)methyl]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[(2-chlorophenyl)-(cyclopropylamino)methyl]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 90681303) has the molecular formula C21H18ClN5 and a molecular weight of 375.86 g/mol. Its IUPAC name is 4-[[4-[(2-chlorophenyl)-(cyclopropylamino)methyl]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(2-chlorophenyl)-(cyclopropylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
PubChem CID90681303
Molecular FormulaC21H18ClN5
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name4-[[4-[(2-chlorophenyl)-(cyclopropylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(C(NC3CC3)c3ccccc3Cl)n2)cc1
InChIInChI=1S/C21H18ClN5/c22-18-4-2-1-3-17(18)20(25-15-9-10-15)19-11-12-24-21(27-19)26-16-7-5-14(13-23)6-8-16/h1-8,11-12,15,20,25H,9-10H2,(H,24,26,27)
InChIKeyDCHBQOBJLLOKMU-UHFFFAOYSA-N
XLogP4.59
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[4-[(2-chlorophenyl)-(cyclopropylamino)methyl]pyrimidin-2-yl]amino]benzonitrile with MolForge

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Related Compounds

4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile
CID 90681301
4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile
CID 155924359
4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile
CID 162669189
4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile
CID 155924358
4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
CID 56675188
4-[(4-formylpyrimidin-2-yl)amino]benzonitrile
CID 175239360
4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzonitrile
CID 112906722
2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 151724469
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906255
4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906674
4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile
CID 162672005
4-[4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-(trifluoromethyl)phenyl]benzonitrile
CID 162669171

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2-chlorophenyl)-(cyclopropylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[(2-chlorophenyl)-(cyclopropylamino)methyl]pyrimidin-2-yl]amino]benzonitrile (CID 90681303) is 4-[[4-[(2-chlorophenyl)-(cyclopropylamino)methyl]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[(2-chlorophenyl)-(cyclopropylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[(2-chlorophenyl)-(cyclopropylamino)methyl]pyrimidin-2-yl]amino]benzonitrile is N#Cc1ccc(Nc2nccc(C(NC3CC3)c3ccccc3Cl)n2)cc1.
What is the InChIKey of 4-[[4-[(2-chlorophenyl)-(cyclopropylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is DCHBQOBJLLOKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5/c22-18-4-2-1-3-17(18)20(25-15-9-10-15)19-11-12-24-21(27-19)26-16-7-5-14(13-23)6-8-16/h1-8,11-12,15,20,25H,9-10H2,(H,24,26,27).
What are the key properties of 4-[[4-[(2-chlorophenyl)-(cyclopropylamino)methyl]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[(2-chlorophenyl)-(cyclopropylamino)methyl]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 375.86 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2-chlorophenyl)-(cyclopropylamino)methyl]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 90681303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).