3-benzyl-2,4-dioxo-N-[[4-(1-phenylethylcarbamoyl)-2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide

C29H25F3N4O5 — CID 91358570

IUPAC3-benzyl-2,4-dioxo-N-[[4-(1-phenylethylcarbamoyl)-2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide
SMILESCC(NC(=O)c1ccc(CNC(=O)c2cc(=O)n(Cc3ccccc3)c(=O)[nH]2)c(OC(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C29H25F3N4O5/c1-18(20-10-6-3-7-11-20)34-26(38)21-12-13-22(24(14-21)41-29(30,31)32)16-33-27(39)23-15-25(37)36(28(40)35-23)17-19-8-4-2-5-9-19/h2-15,18H,16-17H2,1H3,(H,33,39)(H,34,38)(H,35,40)
InChIKeyBFCDMHUZMQOOOA-UHFFFAOYSA-N
MW566.54 g/mol
LogP3.90
Rot. Bonds9

About 3-benzyl-2,4-dioxo-N-[[4-(1-phenylethylcarbamoyl)-2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide

3-benzyl-2,4-dioxo-N-[[4-(1-phenylethylcarbamoyl)-2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide (PubChem CID 91358570) has the molecular formula C29H25F3N4O5 and a molecular weight of 566.54 g/mol. Its IUPAC name is 3-benzyl-2,4-dioxo-N-[[4-(1-phenylethylcarbamoyl)-2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-2,4-dioxo-N-[[4-(1-phenylethylcarbamoyl)-2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide
PubChem CID91358570
Molecular FormulaC29H25F3N4O5
Molecular Weight566.54 g/mol
Exact Mass566.18
IUPAC Name3-benzyl-2,4-dioxo-N-[[4-(1-phenylethylcarbamoyl)-2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide
SMILESCC(NC(=O)c1ccc(CNC(=O)c2cc(=O)n(Cc3ccccc3)c(=O)[nH]2)c(OC(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C29H25F3N4O5/c1-18(20-10-6-3-7-11-20)34-26(38)21-12-13-22(24(14-21)41-29(30,31)32)16-33-27(39)23-15-25(37)36(28(40)35-23)17-19-8-4-2-5-9-19/h2-15,18H,16-17H2,1H3,(H,33,39)(H,34,38)(H,35,40)
InChIKeyBFCDMHUZMQOOOA-UHFFFAOYSA-N
XLogP3.90
TPSA122.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.54
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(3-benzyl-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-3-(trifluoromethoxy)benzoic acid
CID 68757817
3-benzyl-N-[[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 89012755
4-[[(3-benzyl-2,6-dioxopyrimidine-4-carbonyl)amino]methyl]-3-(trifluoromethoxy)benzoic acid
CID 68759102
3-[2-(diethylamino)ethyl]-2,4-dioxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide
CID 70833574
3-(2-morpholin-4-ylethyl)-2,4-dioxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide
CID 70833572
4-[(6,7-dimethoxy-2,4-dioxo-1H-quinazolin-3-yl)methyl]-N-(1-phenylethyl)benzamide
CID 50793231
2,6-dioxo-3-(phenylmethoxymethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-4-carboxamide
CID 68787934
3,4-diethoxy-N-(1-phenylethyl)benzamide
CID 3369950
2-oxo-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-dihydrobenzimidazole-5-carboxamide
CID 174334932
4-oxo-6-[[(1R)-1-phenylethyl]carbamoyl]-1H-pyridine-2-carboxylic acid
CID 59356747
2-oxo-N-(1-phenylethyl)-1-propan-2-yl-3H-benzimidazole-5-carboxamide
CID 171688040
1-benzyl-N-[(1R)-1-(4-fluorophenyl)ethyl]pyrazole-4-carboxamide
CID 92538268

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2,4-dioxo-N-[[4-(1-phenylethylcarbamoyl)-2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide?
The IUPAC name of 3-benzyl-2,4-dioxo-N-[[4-(1-phenylethylcarbamoyl)-2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide (CID 91358570) is 3-benzyl-2,4-dioxo-N-[[4-(1-phenylethylcarbamoyl)-2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for 3-benzyl-2,4-dioxo-N-[[4-(1-phenylethylcarbamoyl)-2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide?
The canonical SMILES for 3-benzyl-2,4-dioxo-N-[[4-(1-phenylethylcarbamoyl)-2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide is CC(NC(=O)c1ccc(CNC(=O)c2cc(=O)n(Cc3ccccc3)c(=O)[nH]2)c(OC(F)(F)F)c1)c1ccccc1.
What is the InChIKey of 3-benzyl-2,4-dioxo-N-[[4-(1-phenylethylcarbamoyl)-2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide?
The InChIKey is BFCDMHUZMQOOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N4O5/c1-18(20-10-6-3-7-11-20)34-26(38)21-12-13-22(24(14-21)41-29(30,31)32)16-33-27(39)23-15-25(37)36(28(40)35-23)17-19-8-4-2-5-9-19/h2-15,18H,16-17H2,1H3,(H,33,39)(H,34,38)(H,35,40).
What are the key properties of 3-benzyl-2,4-dioxo-N-[[4-(1-phenylethylcarbamoyl)-2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide?
3-benzyl-2,4-dioxo-N-[[4-(1-phenylethylcarbamoyl)-2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide has a molecular weight of 566.54 g/mol, XLogP of 3.90, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2,4-dioxo-N-[[4-(1-phenylethylcarbamoyl)-2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 91358570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).