N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylbenzoyl)benzamide

C27H22FN3O3 — CID 90516055

IUPACN-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylbenzoyl)benzamide
SMILESCc1ccc(C(=O)c2ccccc2C(=O)NCCn2cnc(-c3ccc(F)cc3)cc2=O)cc1
InChIInChI=1S/C27H22FN3O3/c1-18-6-8-20(9-7-18)26(33)22-4-2-3-5-23(22)27(34)29-14-15-31-17-30-24(16-25(31)32)19-10-12-21(28)13-11-19/h2-13,16-17H,14-15H2,1H3,(H,29,34)
InChIKeyAIHJKKQOEBRAJY-UHFFFAOYSA-N
MW455.49 g/mol
LogP4.02
Rot. Bonds7

About N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylbenzoyl)benzamide

N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylbenzoyl)benzamide (PubChem CID 90516055) has the molecular formula C27H22FN3O3 and a molecular weight of 455.49 g/mol. Its IUPAC name is N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylbenzoyl)benzamide.

Molecular Properties

Compound NameN-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylbenzoyl)benzamide
PubChem CID90516055
Molecular FormulaC27H22FN3O3
Molecular Weight455.49 g/mol
Exact Mass455.16
IUPAC NameN-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylbenzoyl)benzamide
SMILESCc1ccc(C(=O)c2ccccc2C(=O)NCCn2cnc(-c3ccc(F)cc3)cc2=O)cc1
InChIInChI=1S/C27H22FN3O3/c1-18-6-8-20(9-7-18)26(33)22-4-2-3-5-23(22)27(34)29-14-15-31-17-30-24(16-25(31)32)19-10-12-21(28)13-11-19/h2-13,16-17H,14-15H2,1H3,(H,29,34)
InChIKeyAIHJKKQOEBRAJY-UHFFFAOYSA-N
XLogP4.02
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-dimethylbenzamide
CID 90516106
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,4-dimethylbenzamide
CID 90516097
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90516229
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3-methyl-4-nitrobenzamide
CID 90516264
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylphenoxy)acetamide
CID 90516244
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-oxochromene-3-carboxamide
CID 90516061
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-3,5-dimethoxybenzamide
CID 90516111
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide
CID 90516273
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-methylbenzamide
CID 121106549
3-(4-fluorophenyl)-N-[2-(4-methyl-6-oxopyrimidin-1-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 121119290
2-(4-methylbenzoyl)-N-[2-(3-methyl-6-oxopyridazin-1-yl)ethyl]benzamide
CID 121058915
2-chloro-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-5-nitrobenzamide
CID 90516068

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylbenzoyl)benzamide?
The IUPAC name of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylbenzoyl)benzamide (CID 90516055) is N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylbenzoyl)benzamide.
What is the SMILES notation for N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylbenzoyl)benzamide?
The canonical SMILES for N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylbenzoyl)benzamide is Cc1ccc(C(=O)c2ccccc2C(=O)NCCn2cnc(-c3ccc(F)cc3)cc2=O)cc1.
What is the InChIKey of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylbenzoyl)benzamide?
The InChIKey is AIHJKKQOEBRAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O3/c1-18-6-8-20(9-7-18)26(33)22-4-2-3-5-23(22)27(34)29-14-15-31-17-30-24(16-25(31)32)19-10-12-21(28)13-11-19/h2-13,16-17H,14-15H2,1H3,(H,29,34).
What are the key properties of N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylbenzoyl)benzamide?
N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylbenzoyl)benzamide has a molecular weight of 455.49 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methylbenzoyl)benzamide is sourced from PubChem (CID 90516055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).