N-(3-ethoxypropyl)-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide

C22H23FN4O2 — CID 50783831

IUPACN-(3-ethoxypropyl)-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESCCOCCCNC(=O)c1ccc(Nc2cc(-c3ccc(F)cc3)ncn2)cc1
InChIInChI=1S/C22H23FN4O2/c1-2-29-13-3-12-24-22(28)17-6-10-19(11-7-17)27-21-14-20(25-15-26-21)16-4-8-18(23)9-5-16/h4-11,14-15H,2-3,12-13H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyDBUJEOJNCYPIJC-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.18
Rot. Bonds9

About N-(3-ethoxypropyl)-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide

N-(3-ethoxypropyl)-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide (PubChem CID 50783831) has the molecular formula C22H23FN4O2 and a molecular weight of 394.45 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
PubChem CID50783831
Molecular FormulaC22H23FN4O2
Molecular Weight394.45 g/mol
Exact Mass394.18
IUPAC NameN-(3-ethoxypropyl)-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESCCOCCCNC(=O)c1ccc(Nc2cc(-c3ccc(F)cc3)ncn2)cc1
InChIInChI=1S/C22H23FN4O2/c1-2-29-13-3-12-24-22(28)17-6-10-19(11-7-17)27-21-14-20(25-15-26-21)16-4-8-18(23)9-5-16/h4-11,14-15H,2-3,12-13H2,1H3,(H,24,28)(H,25,26,27)
InChIKeyDBUJEOJNCYPIJC-UHFFFAOYSA-N
XLogP4.18
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-propylbenzamide
CID 50783837
4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N,N-dipropylbenzamide
CID 50783882
N-[(4-chlorophenyl)methyl]-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 46327334
4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(2-methoxyphenyl)benzamide
CID 50783843
N-[2-[2-[2-[2-[2-[2-[2-[(4-fluorobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 118226090
N-(3-ethoxypropyl)-4-[6-(3-methoxyphenoxy)pyrimidin-4-yl]benzamide
CID 53021136
3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide
CID 50783694
N-(3-ethoxypropyl)-4-[(4-fluorophenyl)sulfonylamino]benzamide
CID 17477773
N-[2-(dimethylamino)ethyl]-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59983044
N-(3-ethoxypropyl)-1-[6-(4-fluorophenyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 53005507
4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]-N-(4-phenylbutan-2-yl)benzamide
CID 46327336
N-(2-methoxyethyl)-4-[6-[4-(2-methoxyethylcarbamoyl)phenyl]pyrimidin-4-yl]benzamide
CID 11080574

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-(3-ethoxypropyl)-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide (CID 50783831) is N-(3-ethoxypropyl)-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-(3-ethoxypropyl)-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-(3-ethoxypropyl)-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide is CCOCCCNC(=O)c1ccc(Nc2cc(-c3ccc(F)cc3)ncn2)cc1.
What is the InChIKey of N-(3-ethoxypropyl)-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The InChIKey is DBUJEOJNCYPIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2/c1-2-29-13-3-12-24-22(28)17-6-10-19(11-7-17)27-21-14-20(25-15-26-21)16-4-8-18(23)9-5-16/h4-11,14-15H,2-3,12-13H2,1H3,(H,24,28)(H,25,26,27).
What are the key properties of N-(3-ethoxypropyl)-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
N-(3-ethoxypropyl)-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide has a molecular weight of 394.45 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-4-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 50783831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).