ethyl 6-[4-[(3-fluorobenzoyl)amino]phenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate

C27H24FN3O4 — CID 4138925

IUPACethyl 6-[4-[(3-fluorobenzoyl)amino]phenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(C)C(=O)NC1c1ccc(NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C27H24FN3O4/c1-3-35-26(33)22-23(30-27(34)31(2)24(22)18-8-5-4-6-9-18)17-12-14-21(15-13-17)29-25(32)19-10-7-11-20(28)16-19/h4-16,23H,3H2,1-2H3,(H,29,32)(H,30,34)
InChIKeyVVCAOTZSTDMYAO-UHFFFAOYSA-N
MW473.50 g/mol
LogP4.75
Rot. Bonds6

About ethyl 6-[4-[(3-fluorobenzoyl)amino]phenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-[4-[(3-fluorobenzoyl)amino]phenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4138925) has the molecular formula C27H24FN3O4 and a molecular weight of 473.50 g/mol. Its IUPAC name is ethyl 6-[4-[(3-fluorobenzoyl)amino]phenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(3-fluorobenzoyl)amino]phenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID4138925
Molecular FormulaC27H24FN3O4
Molecular Weight473.50 g/mol
Exact Mass473.18
IUPAC Nameethyl 6-[4-[(3-fluorobenzoyl)amino]phenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N(C)C(=O)NC1c1ccc(NC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C27H24FN3O4/c1-3-35-26(33)22-23(30-27(34)31(2)24(22)18-8-5-4-6-9-18)17-12-14-21(15-13-17)29-25(32)19-10-7-11-20(28)16-19/h4-16,23H,3H2,1-2H3,(H,29,32)(H,30,34)
InChIKeyVVCAOTZSTDMYAO-UHFFFAOYSA-N
XLogP4.75
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.50
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 6-[4-[(3-fluorobenzoyl)amino]phenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 6-[3-[(3-fluorobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661142
ethyl (6S)-3-methyl-2-oxo-4-phenyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 51418560
ethyl 6-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661000
ethyl 6-(3-benzamidophenyl)-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661125
ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661146
ethyl 6-[3-[(3-fluorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661606
ethyl 6-[4-(dimethylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 3991788
ethyl (6S)-6-[4-(ethylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098729
ethyl 3-butyl-6-[3-(naphthalene-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661204
ethyl (6R)-6-(3-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694277
2-methoxyethyl 6-[4-[(3-methoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3906708
ethyl 6-[4-(3,3-dimethylbutanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756516

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(3-fluorobenzoyl)amino]phenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[4-[(3-fluorobenzoyl)amino]phenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 4138925) is ethyl 6-[4-[(3-fluorobenzoyl)amino]phenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(3-fluorobenzoyl)amino]phenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[4-[(3-fluorobenzoyl)amino]phenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)NC1c1ccc(NC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of ethyl 6-[4-[(3-fluorobenzoyl)amino]phenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is VVCAOTZSTDMYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN3O4/c1-3-35-26(33)22-23(30-27(34)31(2)24(22)18-8-5-4-6-9-18)17-12-14-21(15-13-17)29-25(32)19-10-7-11-20(28)16-19/h4-16,23H,3H2,1-2H3,(H,29,32)(H,30,34).
What are the key properties of ethyl 6-[4-[(3-fluorobenzoyl)amino]phenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-[4-[(3-fluorobenzoyl)amino]phenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 473.50 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(3-fluorobenzoyl)amino]phenyl]-3-methyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4138925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).