2-[3-fluoro-2-[(2-fluorophenyl)methylamino]benzenecarboximidoyl]pyrimidine-5-carboxylic acid

C19H14F2N4O2 — CID 167131399

IUPAC2-[3-fluoro-2-[(2-fluorophenyl)methylamino]benzenecarboximidoyl]pyrimidine-5-carboxylic acid
SMILES[H]/N=C(\c1ncc(C(=O)O)cn1)c1cccc(F)c1NCc1ccccc1F
InChIInChI=1S/C19H14F2N4O2/c20-14-6-2-1-4-11(14)8-23-17-13(5-3-7-15(17)21)16(22)18-24-9-12(10-25-18)19(26)27/h1-7,9-10,22-23H,8H2,(H,26,27)/b22-16-
InChIKeyYIEIRJDGFMVTSZ-JWGURIENSA-N
MW368.34 g/mol
LogP3.48
Rot. Bonds6

About 2-[3-fluoro-2-[(2-fluorophenyl)methylamino]benzenecarboximidoyl]pyrimidine-5-carboxylic acid

2-[3-fluoro-2-[(2-fluorophenyl)methylamino]benzenecarboximidoyl]pyrimidine-5-carboxylic acid (PubChem CID 167131399) has the molecular formula C19H14F2N4O2 and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-[3-fluoro-2-[(2-fluorophenyl)methylamino]benzenecarboximidoyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-fluoro-2-[(2-fluorophenyl)methylamino]benzenecarboximidoyl]pyrimidine-5-carboxylic acid
PubChem CID167131399
Molecular FormulaC19H14F2N4O2
Molecular Weight368.34 g/mol
Exact Mass368.11
IUPAC Name2-[3-fluoro-2-[(2-fluorophenyl)methylamino]benzenecarboximidoyl]pyrimidine-5-carboxylic acid
SMILES[H]/N=C(\c1ncc(C(=O)O)cn1)c1cccc(F)c1NCc1ccccc1F
InChIInChI=1S/C19H14F2N4O2/c20-14-6-2-1-4-11(14)8-23-17-13(5-3-7-15(17)21)16(22)18-24-9-12(10-25-18)19(26)27/h1-7,9-10,22-23H,8H2,(H,26,27)/b22-16-
InChIKeyYIEIRJDGFMVTSZ-JWGURIENSA-N
XLogP3.48
TPSA98.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-[(2-methoxyphenyl)methylamino]benzoic acid
CID 62648491
N-[(2-fluorophenyl)methyl]-3-[5-(trifluoromethyl)-1H-1,2,4-triazole-3-carboximidoyl]pyridin-2-amine
CID 137317208
methyl N-[4,6-diamino-2-[2-[(2-fluorophenyl)methylamino]pyridine-3-carboximidoyl]pyrimidin-5-yl]-N-methylcarbamate
CID 118881826
2-[(2-fluorophenyl)methylamino]-N-phenylpyrimidine-5-carboxamide
CID 109257045
[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109257022
2-[(2-fluorophenyl)methylcarbamoyl]benzoic acid
CID 43397101
N-(2-tert-butylphenyl)-2-[(2-fluorophenyl)methylamino]pyrimidine-5-carboxamide
CID 109257067
azepan-1-yl-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone
CID 109257044
4-fluoro-3-[(2-fluoro-6-methylanilino)methyl]benzoic acid
CID 107453378
4-[2-[(2,5-difluorophenyl)methylamino]-6-fluorobenzenecarboximidoyl]-3-fluorobenzoic acid
CID 144574931
2-[(2-fluorophenyl)methylamino]-N-[2-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109257093
2-fluoro-N-[5-[(2-fluorophenyl)methylamino]-2-pyridinyl]benzamide
CID 113026995

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-2-[(2-fluorophenyl)methylamino]benzenecarboximidoyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-fluoro-2-[(2-fluorophenyl)methylamino]benzenecarboximidoyl]pyrimidine-5-carboxylic acid (CID 167131399) is 2-[3-fluoro-2-[(2-fluorophenyl)methylamino]benzenecarboximidoyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-fluoro-2-[(2-fluorophenyl)methylamino]benzenecarboximidoyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-fluoro-2-[(2-fluorophenyl)methylamino]benzenecarboximidoyl]pyrimidine-5-carboxylic acid is [H]/N=C(\c1ncc(C(=O)O)cn1)c1cccc(F)c1NCc1ccccc1F.
What is the InChIKey of 2-[3-fluoro-2-[(2-fluorophenyl)methylamino]benzenecarboximidoyl]pyrimidine-5-carboxylic acid?
The InChIKey is YIEIRJDGFMVTSZ-JWGURIENSA-N. The full InChI is InChI=1S/C19H14F2N4O2/c20-14-6-2-1-4-11(14)8-23-17-13(5-3-7-15(17)21)16(22)18-24-9-12(10-25-18)19(26)27/h1-7,9-10,22-23H,8H2,(H,26,27)/b22-16-.
What are the key properties of 2-[3-fluoro-2-[(2-fluorophenyl)methylamino]benzenecarboximidoyl]pyrimidine-5-carboxylic acid?
2-[3-fluoro-2-[(2-fluorophenyl)methylamino]benzenecarboximidoyl]pyrimidine-5-carboxylic acid has a molecular weight of 368.34 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-2-[(2-fluorophenyl)methylamino]benzenecarboximidoyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 167131399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).