(E)-N-(3-acetylphenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

C17H17N3O4 — CID 33219428

IUPAC(E)-N-(3-acetylphenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C17H17N3O4/c1-11(21)12-5-4-6-14(9-12)18-15(22)8-7-13-10-19(2)17(24)20(3)16(13)23/h4-10H,1-3H3,(H,18,22)/b8-7+
InChIKeyLYQUOSDBYFEFPA-BQYQJAHWSA-N
MW327.34 g/mol
LogP0.94
Rot. Bonds4

About (E)-N-(3-acetylphenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

(E)-N-(3-acetylphenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (PubChem CID 33219428) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is (E)-N-(3-acetylphenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-acetylphenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
PubChem CID33219428
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name(E)-N-(3-acetylphenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c1
InChIInChI=1S/C17H17N3O4/c1-11(21)12-5-4-6-14(9-12)18-15(22)8-7-13-10-19(2)17(24)20(3)16(13)23/h4-10H,1-3H3,(H,18,22)/b8-7+
InChIKeyLYQUOSDBYFEFPA-BQYQJAHWSA-N
XLogP0.94
TPSA90.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.94
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-acetylphenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-acetylphenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (CID 33219428) is (E)-N-(3-acetylphenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-acetylphenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-acetylphenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is CC(=O)c1cccc(NC(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)c1.
What is the InChIKey of (E)-N-(3-acetylphenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The InChIKey is LYQUOSDBYFEFPA-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-11(21)12-5-4-6-14(9-12)18-15(22)8-7-13-10-19(2)17(24)20(3)16(13)23/h4-10H,1-3H3,(H,18,22)/b8-7+.
What are the key properties of (E)-N-(3-acetylphenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
(E)-N-(3-acetylphenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide has a molecular weight of 327.34 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-acetylphenyl)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 33219428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).