N-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide

C25H21FN4O3 — CID 50826559

IUPACN-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(NC(=O)c2cccc(Nc3ncc(-c4ccc(F)cc4)cn3)c2)cc1OC
InChIInChI=1S/C25H21FN4O3/c1-32-22-11-10-21(13-23(22)33-2)29-24(31)17-4-3-5-20(12-17)30-25-27-14-18(15-28-25)16-6-8-19(26)9-7-16/h3-15H,1-2H3,(H,29,31)(H,27,28,30)
InChIKeyAUAUEMSQSFTZPI-UHFFFAOYSA-N
MW444.47 g/mol
LogP5.30
Rot. Bonds7

About N-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide

N-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 50826559) has the molecular formula C25H21FN4O3 and a molecular weight of 444.47 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
PubChem CID50826559
Molecular FormulaC25H21FN4O3
Molecular Weight444.47 g/mol
Exact Mass444.16
IUPAC NameN-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(NC(=O)c2cccc(Nc3ncc(-c4ccc(F)cc4)cn3)c2)cc1OC
InChIInChI=1S/C25H21FN4O3/c1-32-22-11-10-21(13-23(22)33-2)29-24(31)17-4-3-5-20(12-17)30-25-27-14-18(15-28-25)16-6-8-19(26)9-7-16/h3-15H,1-2H3,(H,29,31)(H,27,28,30)
InChIKeyAUAUEMSQSFTZPI-UHFFFAOYSA-N
XLogP5.30
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethoxyphenyl)-3-[[5-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide
CID 50826585
N-(3-chloro-4-methoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 50826642
2-(4-fluoroanilino)-N-(3-methoxyphenyl)pyrimidine-5-carboxamide
CID 109268538
N-(3-bromophenyl)-3-[[5-(4-methylphenyl)pyrimidin-2-yl]amino]benzamide
CID 50826542
N-(3,4-dichlorophenyl)-3-[[5-(3-fluorophenyl)pyrimidin-2-yl]amino]benzamide
CID 164589476
N-[5-(3-fluoroanilino)-2-pyridinyl]-3,4-dimethoxybenzamide
CID 113035879
N-[6-(3,4-dimethoxyanilino)pyridazin-3-yl]-3-fluorobenzamide
CID 113048870
N-(3,4-dimethoxyphenyl)-2-(4-ethylanilino)pyrimidine-5-carboxamide
CID 109267530
2-(3,4-dimethoxyanilino)-N-[(4-fluorophenyl)methyl]pyrimidine-5-carboxamide
CID 109257218
6-(3,4-dimethoxyanilino)-N-(3-methoxyphenyl)pyridine-3-carboxamide
CID 109163977
2-(4-chloroanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide
CID 109268889
3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]-N-[1-(4-methylphenyl)ethyl]benzamide
CID 50826661

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide (CID 50826559) is N-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide is COc1ccc(NC(=O)c2cccc(Nc3ncc(-c4ccc(F)cc4)cn3)c2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is AUAUEMSQSFTZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O3/c1-32-22-11-10-21(13-23(22)33-2)29-24(31)17-4-3-5-20(12-17)30-25-27-14-18(15-28-25)16-6-8-19(26)9-7-16/h3-15H,1-2H3,(H,29,31)(H,27,28,30).
What are the key properties of N-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide?
N-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 444.47 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-3-[[5-(4-fluorophenyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 50826559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).