(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide

C17H16F3N3O4 — CID 33262160

IUPAC(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
SMILESCn1cc(/C=C/C(=O)NCc2ccccc2OC(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C17H16F3N3O4/c1-22-10-12(15(25)23(2)16(22)26)7-8-14(24)21-9-11-5-3-4-6-13(11)27-17(18,19)20/h3-8,10H,9H2,1-2H3,(H,21,24)/b8-7+
InChIKeySIZAOEXNZILXPK-BQYQJAHWSA-N
MW383.33 g/mol
LogP1.31
Rot. Bonds5

About (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide

(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide (PubChem CID 33262160) has the molecular formula C17H16F3N3O4 and a molecular weight of 383.33 g/mol. Its IUPAC name is (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
PubChem CID33262160
Molecular FormulaC17H16F3N3O4
Molecular Weight383.33 g/mol
Exact Mass383.11
IUPAC Name(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
SMILESCn1cc(/C=C/C(=O)NCc2ccccc2OC(F)(F)F)c(=O)n(C)c1=O
InChIInChI=1S/C17H16F3N3O4/c1-22-10-12(15(25)23(2)16(22)26)7-8-14(24)21-9-11-5-3-4-6-13(11)27-17(18,19)20/h3-8,10H,9H2,1-2H3,(H,21,24)/b8-7+
InChIKeySIZAOEXNZILXPK-BQYQJAHWSA-N
XLogP1.31
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 46531858
(E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 42153438
2-bromo-2-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]propanamide
CID 114327416
3-methyl-2,4-dioxo-N-[[2-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide
CID 121025333
(E)-3-[2-(N-acetylanilino)-1,3-thiazol-4-yl]-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 34322585
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]prop-2-enamide
CID 94108884
4-chloro-N-[[2-(trifluoromethoxy)phenyl]methyl]butanamide
CID 63309225
2-(ethylamino)-N-[[2-(trifluoromethoxy)phenyl]methyl]acetamide
CID 60703728
(E)-N-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[2-(trifluoromethoxy)phenyl]prop-2-enamide
CID 39568621
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 24584339
(E)-N-[2-(diethylamino)-3-phenylpropyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 134063104
5-[3-(2-fluoro-6-methoxyphenyl)-3-oxoprop-1-enyl]-1,3-dimethylpyrimidine-2,4-dione
CID 71995768

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide (CID 33262160) is (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide is Cn1cc(/C=C/C(=O)NCc2ccccc2OC(F)(F)F)c(=O)n(C)c1=O.
What is the InChIKey of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
The InChIKey is SIZAOEXNZILXPK-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H16F3N3O4/c1-22-10-12(15(25)23(2)16(22)26)7-8-14(24)21-9-11-5-3-4-6-13(11)27-17(18,19)20/h3-8,10H,9H2,1-2H3,(H,21,24)/b8-7+.
What are the key properties of (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide?
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide has a molecular weight of 383.33 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 33262160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).