2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide

C16H15F3N4O5 — CID 55762365

IUPAC2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1c(=O)ccn(CC(=O)N(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)c1=O
InChIInChI=1S/C16H15F3N4O5/c1-20-13(24)6-7-21(15(20)26)9-14(25)22(10-16(17,18)19)8-11-4-2-3-5-12(11)23(27)28/h2-7H,8-10H2,1H3
InChIKeyQLMYCCKBRXOYCQ-UHFFFAOYSA-N
MW400.31 g/mol
LogP1.05
Rot. Bonds6

About 2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide

2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 55762365) has the molecular formula C16H15F3N4O5 and a molecular weight of 400.31 g/mol. Its IUPAC name is 2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID55762365
Molecular FormulaC16H15F3N4O5
Molecular Weight400.31 g/mol
Exact Mass400.10
IUPAC Name2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCn1c(=O)ccn(CC(=O)N(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)c1=O
InChIInChI=1S/C16H15F3N4O5/c1-20-13(24)6-7-21(15(20)26)9-14(25)22(10-16(17,18)19)8-11-4-2-3-5-12(11)23(27)28/h2-7H,8-10H2,1H3
InChIKeyQLMYCCKBRXOYCQ-UHFFFAOYSA-N
XLogP1.05
TPSA107.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55923742
1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 112831048
3-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 55664217
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55664792
4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 55762461
N-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 55762432
N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide
CID 55664426
3-acetamido-3-(4-methoxyphenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)propanamide
CID 55762496
4-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 55873967
2-(5-fluoro-2-methyl-1H-indol-3-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55762267
ethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 55664793
4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 55664308

Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide (CID 55762365) is 2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide is Cn1c(=O)ccn(CC(=O)N(Cc2ccccc2[N+](=O)[O-])CC(F)(F)F)c1=O.
What is the InChIKey of 2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is QLMYCCKBRXOYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4O5/c1-20-13(24)6-7-21(15(20)26)9-14(25)22(10-16(17,18)19)8-11-4-2-3-5-12(11)23(27)28/h2-7H,8-10H2,1H3.
What are the key properties of 2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide?
2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 400.31 g/mol, XLogP of 1.05, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,4-dioxopyrimidin-1-yl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 55762365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).