4-[(4-formylpyrimidin-2-yl)amino]benzonitrile

C12H8N4O — CID 175239360

IUPAC4-[(4-formylpyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(C=O)n2)cc1
InChIInChI=1S/C12H8N4O/c13-7-9-1-3-10(4-2-9)15-12-14-6-5-11(8-17)16-12/h1-6,8H,(H,14,15,16)
InChIKeyMKLMYPILZQSGBR-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.90
Rot. Bonds3

About 4-[(4-formylpyrimidin-2-yl)amino]benzonitrile

4-[(4-formylpyrimidin-2-yl)amino]benzonitrile (PubChem CID 175239360) has the molecular formula C12H8N4O and a molecular weight of 224.22 g/mol. Its IUPAC name is 4-[(4-formylpyrimidin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(4-formylpyrimidin-2-yl)amino]benzonitrile
PubChem CID175239360
Molecular FormulaC12H8N4O
Molecular Weight224.22 g/mol
Exact Mass224.07
IUPAC Name4-[(4-formylpyrimidin-2-yl)amino]benzonitrile
SMILESN#Cc1ccc(Nc2nccc(C=O)n2)cc1
InChIInChI=1S/C12H8N4O/c13-7-9-1-3-10(4-2-9)15-12-14-6-5-11(8-17)16-12/h1-6,8H,(H,14,15,16)
InChIKeyMKLMYPILZQSGBR-UHFFFAOYSA-N
XLogP1.90
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790
4-(1,3,5-triazin-2-ylamino)benzonitrile
CID 156784005
4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile
CID 155924359
4-[[4-(4-methylbenzoyl)pyrimidin-2-yl]amino]benzonitrile
CID 46852805
4-[[4-(4-cyanophenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11688891
4-[[4-(4-phenoxyanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906255
4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile
CID 90681301
4-[[4-(butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112882981
2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 151724469
4-[[4-[4-(diethylamino)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112906110
2-(4-cyanoanilino)-N-(3,4-difluorophenyl)pyrimidine-4-carboxamide
CID 109318827
N-(4-cyanophenyl)-2-(3,5-dichloroanilino)pyrimidine-4-carboxamide
CID 109318737

Frequently Asked Questions

What is the IUPAC name of 4-[(4-formylpyrimidin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(4-formylpyrimidin-2-yl)amino]benzonitrile (CID 175239360) is 4-[(4-formylpyrimidin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(4-formylpyrimidin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(4-formylpyrimidin-2-yl)amino]benzonitrile is N#Cc1ccc(Nc2nccc(C=O)n2)cc1.
What is the InChIKey of 4-[(4-formylpyrimidin-2-yl)amino]benzonitrile?
The InChIKey is MKLMYPILZQSGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O/c13-7-9-1-3-10(4-2-9)15-12-14-6-5-11(8-17)16-12/h1-6,8H,(H,14,15,16).
What are the key properties of 4-[(4-formylpyrimidin-2-yl)amino]benzonitrile?
4-[(4-formylpyrimidin-2-yl)amino]benzonitrile has a molecular weight of 224.22 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-formylpyrimidin-2-yl)amino]benzonitrile is sourced from PubChem (CID 175239360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).