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

C27H22F3N5O5 — CID 89012755

IUPAC3-benzyl-N-[[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESN/C(=N/O)c1ccc(-c2ccc(CNC(=O)c3cc(=O)n(Cc4ccccc4)c(=O)[nH]3)c(OC(F)(F)F)c2)cc1
InChIInChI=1S/C27H22F3N5O5/c28-27(29,30)40-22-12-19(17-6-8-18(9-7-17)24(31)34-39)10-11-20(22)14-32-25(37)21-13-23(36)35(26(38)33-21)15-16-4-2-1-3-5-16/h1-13,39H,14-15H2,(H2,31,34)(H,32,37)(H,33,38)
InChIKeyJSSFGLXIIJAPBU-UHFFFAOYSA-N
MW553.50 g/mol
LogP3.17
Rot. Bonds8

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

3-benzyl-N-[[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (PubChem CID 89012755) has the molecular formula C27H22F3N5O5 and a molecular weight of 553.50 g/mol. Its IUPAC name is 3-benzyl-N-[[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
PubChem CID89012755
Molecular FormulaC27H22F3N5O5
Molecular Weight553.50 g/mol
Exact Mass553.16
IUPAC Name3-benzyl-N-[[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESN/C(=N/O)c1ccc(-c2ccc(CNC(=O)c3cc(=O)n(Cc4ccccc4)c(=O)[nH]3)c(OC(F)(F)F)c2)cc1
InChIInChI=1S/C27H22F3N5O5/c28-27(29,30)40-22-12-19(17-6-8-18(9-7-17)24(31)34-39)10-11-20(22)14-32-25(37)21-13-23(36)35(26(38)33-21)15-16-4-2-1-3-5-16/h1-13,39H,14-15H2,(H2,31,34)(H,32,37)(H,33,38)
InChIKeyJSSFGLXIIJAPBU-UHFFFAOYSA-N
XLogP3.17
TPSA151.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.50
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[(3-benzyl-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-3-(trifluoromethoxy)benzoic acid
CID 68757817
5-[4-[[(3-benzyl-2,4-dioxo-1H-pyrimidine-6-carbonyl)amino]methyl]-3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 68798913
3-benzyl-2,4-dioxo-N-[[4-(1-phenylethylcarbamoyl)-2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-6-carboxamide
CID 91358570
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
2,6-dioxo-3-(phenylmethoxymethyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-4-carboxamide
CID 68787934
3-phenyl-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 25357745
3-amino-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrazole-5-carboxamide
CID 64523070
3-benzyl-N-(2,4-dichlorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 4210205
1-benzyl-N-[[4-chloro-2-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 171622066
3-benzyl-N-(2,4-difluorophenyl)-2,4-dioxo-1H-pyrimidine-6-carboxamide
CID 3695666

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of 3-benzyl-N-[[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (CID 89012755) is 3-benzyl-N-[[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for 3-benzyl-N-[[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for 3-benzyl-N-[[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is N/C(=N/O)c1ccc(-c2ccc(CNC(=O)c3cc(=O)n(Cc4ccccc4)c(=O)[nH]3)c(OC(F)(F)F)c2)cc1.
What is the InChIKey of 3-benzyl-N-[[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The InChIKey is JSSFGLXIIJAPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O5/c28-27(29,30)40-22-12-19(17-6-8-18(9-7-17)24(31)34-39)10-11-20(22)14-32-25(37)21-13-23(36)35(26(38)33-21)15-16-4-2-1-3-5-16/h1-13,39H,14-15H2,(H2,31,34)(H,32,37)(H,33,38).
What are the key properties of 3-benzyl-N-[[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
3-benzyl-N-[[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide has a molecular weight of 553.50 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[[4-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-2-(trifluoromethoxy)phenyl]methyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 89012755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).