4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile

C20H11FN6 — CID 155924358

IUPAC4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(Nc2nccc(C(C#N)c3ccc(C#N)cc3F)n2)cc1
InChIInChI=1S/C20H11FN6/c21-18-9-14(11-23)3-6-16(18)17(12-24)19-7-8-25-20(27-19)26-15-4-1-13(10-22)2-5-15/h1-9,17H,(H,25,26,27)
InChIKeyDDRXBNYUYCCCQM-UHFFFAOYSA-N
MW354.35 g/mol
LogP3.76
Rot. Bonds4

About 4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile

4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile (PubChem CID 155924358) has the molecular formula C20H11FN6 and a molecular weight of 354.35 g/mol. Its IUPAC name is 4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile
PubChem CID155924358
Molecular FormulaC20H11FN6
Molecular Weight354.35 g/mol
Exact Mass354.10
IUPAC Name4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile
SMILESN#Cc1ccc(Nc2nccc(C(C#N)c3ccc(C#N)cc3F)n2)cc1
InChIInChI=1S/C20H11FN6/c21-18-9-14(11-23)3-6-16(18)17(12-24)19-7-8-25-20(27-19)26-15-4-1-13(10-22)2-5-15/h1-9,17H,(H,25,26,27)
InChIKeyDDRXBNYUYCCCQM-UHFFFAOYSA-N
XLogP3.76
TPSA109.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile
CID 155924359
4-[4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-(trifluoromethyl)phenyl]benzonitrile
CID 162669171
4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile
CID 162669189
4-[4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]-2-fluorophenyl]benzonitrile
CID 155552933
4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile
CID 162672005
4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
CID 56675188
4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile
CID 90681301
4-[[4-[(2-chlorophenyl)-(cyclopropylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
CID 90681303
4-[(4-formylpyrimidin-2-yl)amino]benzonitrile
CID 175239360
2-(4-cyanoanilino)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109318827
4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 155526389
4-[[4-[(3-methoxyphenyl)-nitrosomethyl]pyrimidin-2-yl]amino]benzonitrile
CID 91462523

Frequently Asked Questions

What is the IUPAC name of 4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile (CID 155924358) is 4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile is N#Cc1ccc(Nc2nccc(C(C#N)c3ccc(C#N)cc3F)n2)cc1.
What is the InChIKey of 4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile?
The InChIKey is DDRXBNYUYCCCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11FN6/c21-18-9-14(11-23)3-6-16(18)17(12-24)19-7-8-25-20(27-19)26-15-4-1-13(10-22)2-5-15/h1-9,17H,(H,25,26,27).
What are the key properties of 4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile?
4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile has a molecular weight of 354.35 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 155924358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).