N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide

C20H17F2N7O — CID 155698783

IUPACN-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
SMILES[H]/N=C(\c1ccncn1)c1cc(NC(=O)c2c(F)cc(NC)c(/C=N/[H])c2F)ccc1N
InChIInChI=1S/C20H17F2N7O/c1-26-16-7-13(21)17(18(22)12(16)8-23)20(30)29-10-2-3-14(24)11(6-10)19(25)15-4-5-27-9-28-15/h2-9,23,25-26H,24H2,1H3,(H,29,30)/b23-8+,25-19-
InChIKeyWHTBELNGJIGCLX-ARZMVNDJSA-N
MW409.40 g/mol
LogP3.04
Rot. Bonds6

About N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide

N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide (PubChem CID 155698783) has the molecular formula C20H17F2N7O and a molecular weight of 409.40 g/mol. Its IUPAC name is N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide.

Molecular Properties

Compound NameN-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
PubChem CID155698783
Molecular FormulaC20H17F2N7O
Molecular Weight409.40 g/mol
Exact Mass409.15
IUPAC NameN-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
SMILES[H]/N=C(\c1ccncn1)c1cc(NC(=O)c2c(F)cc(NC)c(/C=N/[H])c2F)ccc1N
InChIInChI=1S/C20H17F2N7O/c1-26-16-7-13(21)17(18(22)12(16)8-23)20(30)29-10-2-3-14(24)11(6-10)19(25)15-4-5-27-9-28-15/h2-9,23,25-26H,24H2,1H3,(H,29,30)/b23-8+,25-19-
InChIKeyWHTBELNGJIGCLX-ARZMVNDJSA-N
XLogP3.04
TPSA140.63 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide 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

N-[4-amino-3-(1,2-oxazole-3-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
CID 155134241
N-[4-amino-3-(2-methylbenzenecarboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
CID 155134168
N-[4-amino-3-(pyrrolidine-1-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide
CID 155135059
N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-5-cyano-3,4-dimethylpyridin-1-ium-2-carboxamide
CID 176517176
3,4-diamino-N-[4-amino-3-(pyridine-4-carboximidoyl)phenyl]-2-methylbenzamide
CID 155134753
N-[4-amino-3-(1,3-oxazole-5-carboximidoyl)phenyl]-3-bromo-2-methoxy-6-methylbenzamide
CID 155482075
4-N-[(Z)-2-aminoethenyl]-2-(pyridine-4-carboximidoyl)benzene-1,4-diamine
CID 139472490
N-[4-amino-3-(oxolane-3-carboximidoyl)phenyl]-4,6-difluoro-1-methylindazole-5-carboxamide;molecular hydrogen
CID 155698798
3-bromo-2-fluoro-6-methyl-N-[4-methyl-3-(1,3-oxazole-5-carboximidoyl)phenyl]benzamide
CID 167629769
6-[2-amino-5-[(E)-1-(methylamino)prop-1-en-2-yl]benzenecarboximidoyl]-N-methylpyrimidin-4-amine
CID 144697128
N-[4-amino-3-(2-methoxypyridine-4-carboximidoyl)phenyl]-5-bromo-3-(trifluoromethyl)pyridine-2-carboxamide
CID 155482731
N-[4-amino-3-(6-methylpyridine-2-carboximidoyl)phenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 155481963

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide?
The IUPAC name of N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide (CID 155698783) is N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide.
What is the SMILES notation for N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide?
The canonical SMILES for N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide is [H]/N=C(\c1ccncn1)c1cc(NC(=O)c2c(F)cc(NC)c(/C=N/[H])c2F)ccc1N.
What is the InChIKey of N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide?
The InChIKey is WHTBELNGJIGCLX-ARZMVNDJSA-N. The full InChI is InChI=1S/C20H17F2N7O/c1-26-16-7-13(21)17(18(22)12(16)8-23)20(30)29-10-2-3-14(24)11(6-10)19(25)15-4-5-27-9-28-15/h2-9,23,25-26H,24H2,1H3,(H,29,30)/b23-8+,25-19-.
What are the key properties of N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide?
N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide has a molecular weight of 409.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-3-(pyrimidine-4-carboximidoyl)phenyl]-2,6-difluoro-3-methanimidoyl-4-(methylamino)benzamide is sourced from PubChem (CID 155698783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).