N-[[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide

C13H18F3N3O5 — CID 88974778

IUPACN-[[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCCOC(Cn1cc(CNC(=O)C(F)(F)F)c(=O)[nH]c1=O)OCC
InChIInChI=1S/C13H18F3N3O5/c1-3-23-9(24-4-2)7-19-6-8(10(20)18-12(19)22)5-17-11(21)13(14,15)16/h6,9H,3-5,7H2,1-2H3,(H,17,21)(H,18,20,22)
InChIKeyFKDCNKMLSPBQSB-UHFFFAOYSA-N
MW353.30 g/mol
LogP0.11
Rot. Bonds8

About N-[[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide

N-[[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide (PubChem CID 88974778) has the molecular formula C13H18F3N3O5 and a molecular weight of 353.30 g/mol. Its IUPAC name is N-[[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
PubChem CID88974778
Molecular FormulaC13H18F3N3O5
Molecular Weight353.30 g/mol
Exact Mass353.12
IUPAC NameN-[[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide
SMILESCCOC(Cn1cc(CNC(=O)C(F)(F)F)c(=O)[nH]c1=O)OCC
InChIInChI=1S/C13H18F3N3O5/c1-3-23-9(24-4-2)7-19-6-8(10(20)18-12(19)22)5-17-11(21)13(14,15)16/h6,9H,3-5,7H2,1-2H3,(H,17,21)(H,18,20,22)
InChIKeyFKDCNKMLSPBQSB-UHFFFAOYSA-N
XLogP0.11
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-Diethoxyethyl)-5-methyl-2,4(1H,3H)-pyrimidinedione
CID 712442
1H-Pyrimidine-2,4-dione, 1-(2,2-dimethoxyethyl)-5-methyl-
CID 712760
N-[3-[1-(1,3-dioxolan-2-ylmethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 58122991
N-[3-[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide
CID 58123042
1-(2,2-Diethoxyethyl)-5-(trifluoromethyl)pyrimidine-2,4-dione
CID 156864867
[6-(5-Methyl-2,4-dioxopyrimidin-1-yl)morpholin-2-yl] acetate;2,2,2-trifluoroacetic acid
CID 175351992
1,3-Dimethyl-5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]pyrimidine-2,4-dione
CID 61526469
5-[[2-(2,2-Difluoroethoxy)ethylamino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 103081224
2-(difluoromethyl)-N-[(1-ethyl-2,4-dioxopyrimidin-5-yl)methyl]-2-methylmorpholine-4-carboxamide
CID 138011902
2,2,2-trifluoroethyl N-[[1-(2-methoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]carbamate
CID 167848989
N-(2,2-diethoxyethyl)-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 56766063
1,3-Bis(2,2-diethoxyethyl)-5-methylpyrimidine-2,4-dione
CID 10338452

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide (CID 88974778) is N-[[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide is CCOC(Cn1cc(CNC(=O)C(F)(F)F)c(=O)[nH]c1=O)OCC.
What is the InChIKey of N-[[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide?
The InChIKey is FKDCNKMLSPBQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O5/c1-3-23-9(24-4-2)7-19-6-8(10(20)18-12(19)22)5-17-11(21)13(14,15)16/h6,9H,3-5,7H2,1-2H3,(H,17,21)(H,18,20,22).
What are the key properties of N-[[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide?
N-[[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide has a molecular weight of 353.30 g/mol, XLogP of 0.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,2-diethoxyethyl)-2,4-dioxopyrimidin-5-yl]methyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 88974778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).