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

C22H18N6 — CID 90681301

IUPAC4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(C(NC3CC3)c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C22H18N6/c23-13-15-1-5-17(6-2-15)21(26-18-9-10-18)20-11-12-25-22(28-20)27-19-7-3-16(14-24)4-8-19/h1-8,11-12,18,21,26H,9-10H2,(H,25,27,28)
InChIKeyVYWLYCOJZHRGHV-UHFFFAOYSA-N
MW366.43 g/mol
LogP3.80
Rot. Bonds6

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

4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile (PubChem CID 90681301) has the molecular formula C22H18N6 and a molecular weight of 366.43 g/mol. Its IUPAC name is 4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile
PubChem CID90681301
Molecular FormulaC22H18N6
Molecular Weight366.43 g/mol
Exact Mass366.16
IUPAC Name4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(C(NC3CC3)c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C22H18N6/c23-13-15-1-5-17(6-2-15)21(26-18-9-10-18)20-11-12-25-22(28-20)27-19-7-3-16(14-24)4-8-19/h1-8,11-12,18,21,26H,9-10H2,(H,25,27,28)
InChIKeyVYWLYCOJZHRGHV-UHFFFAOYSA-N
XLogP3.80
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[4-[(2-chlorophenyl)-(cyclopropylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
CID 90681303
4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile
CID 155924359
4-[(4-formylpyrimidin-2-yl)amino]benzonitrile
CID 175239360
4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile
CID 162669189
4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
CID 56675188
4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile
CID 155924358
4-[[4-[(3-methoxyphenyl)-nitrosomethyl]pyrimidin-2-yl]amino]benzonitrile
CID 91462523
4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790
4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile
CID 46852805
4-(1,3,5-triazin-2-ylamino)benzonitrile
CID 156784005
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-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile?
The IUPAC name of 4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile (CID 90681301) is 4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile?
The canonical SMILES for 4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile is N#Cc1ccc(Nc2nccc(C(NC3CC3)c3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile?
The InChIKey is VYWLYCOJZHRGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6/c23-13-15-1-5-17(6-2-15)21(26-18-9-10-18)20-11-12-25-22(28-20)27-19-7-3-16(14-24)4-8-19/h1-8,11-12,18,21,26H,9-10H2,(H,25,27,28).
What are the key properties of 4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile?
4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile has a molecular weight of 366.43 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile is sourced from PubChem (CID 90681301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).