(E)-N-[(2,4-difluorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide

C17H17F2N3O3 — CID 38228657

IUPAC(E)-N-[(2,4-difluorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide
SMILESCN(Cc1ccc(F)cc1F)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H17F2N3O3/c1-20(9-11-4-6-13(18)8-14(11)19)15(23)7-5-12-10-21(2)17(25)22(3)16(12)24/h4-8,10H,9H2,1-3H3/b7-5+
InChIKeyQZHVAYODDSPOKF-FNORWQNLSA-N
MW349.34 g/mol
LogP1.03
Rot. Bonds4

About (E)-N-[(2,4-difluorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide

(E)-N-[(2,4-difluorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide (PubChem CID 38228657) has the molecular formula C17H17F2N3O3 and a molecular weight of 349.34 g/mol. Its IUPAC name is (E)-N-[(2,4-difluorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2,4-difluorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide
PubChem CID38228657
Molecular FormulaC17H17F2N3O3
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name(E)-N-[(2,4-difluorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide
SMILESCN(Cc1ccc(F)cc1F)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C17H17F2N3O3/c1-20(9-11-4-6-13(18)8-14(11)19)15(23)7-5-12-10-21(2)17(25)22(3)16(12)24/h4-8,10H,9H2,1-3H3/b7-5+
InChIKeyQZHVAYODDSPOKF-FNORWQNLSA-N
XLogP1.03
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[(2,4-difluorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2,4-difluorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide?
The IUPAC name of (E)-N-[(2,4-difluorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide (CID 38228657) is (E)-N-[(2,4-difluorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide.
What is the SMILES notation for (E)-N-[(2,4-difluorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide?
The canonical SMILES for (E)-N-[(2,4-difluorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide is CN(Cc1ccc(F)cc1F)C(=O)/C=C/c1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of (E)-N-[(2,4-difluorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide?
The InChIKey is QZHVAYODDSPOKF-FNORWQNLSA-N. The full InChI is InChI=1S/C17H17F2N3O3/c1-20(9-11-4-6-13(18)8-14(11)19)15(23)7-5-12-10-21(2)17(25)22(3)16(12)24/h4-8,10H,9H2,1-3H3/b7-5+.
What are the key properties of (E)-N-[(2,4-difluorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide?
(E)-N-[(2,4-difluorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide has a molecular weight of 349.34 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,4-difluorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-methylprop-2-enamide is sourced from PubChem (CID 38228657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).