(E)-3-(3,4-dichlorophenyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)prop-2-enamide

C15H13Cl2N3O3 — CID 5454293

IUPAC(E)-3-(3,4-dichlorophenyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)prop-2-enamide
SMILESCn1c(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc(=O)n(C)c1=O
InChIInChI=1S/C15H13Cl2N3O3/c1-19-12(8-14(22)20(2)15(19)23)18-13(21)6-4-9-3-5-10(16)11(17)7-9/h3-8H,1-2H3,(H,18,21)/b6-4+
InChIKeyUUVBVSYSMBSVIJ-GQCTYLIASA-N
MW354.19 g/mol
LogP2.04
Rot. Bonds3

About (E)-3-(3,4-dichlorophenyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)prop-2-enamide

(E)-3-(3,4-dichlorophenyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)prop-2-enamide (PubChem CID 5454293) has the molecular formula C15H13Cl2N3O3 and a molecular weight of 354.19 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)prop-2-enamide
PubChem CID5454293
Molecular FormulaC15H13Cl2N3O3
Molecular Weight354.19 g/mol
Exact Mass353.03
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)prop-2-enamide
SMILESCn1c(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc(=O)n(C)c1=O
InChIInChI=1S/C15H13Cl2N3O3/c1-19-12(8-14(22)20(2)15(19)23)18-13(21)6-4-9-3-5-10(16)11(17)7-9/h3-8H,1-2H3,(H,18,21)/b6-4+
InChIKeyUUVBVSYSMBSVIJ-GQCTYLIASA-N
XLogP2.04
TPSA73.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-3-(3,4-dichlorophenyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)prop-2-enamide (CID 5454293) is (E)-3-(3,4-dichlorophenyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)prop-2-enamide is Cn1c(NC(=O)/C=C/c2ccc(Cl)c(Cl)c2)cc(=O)n(C)c1=O.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)prop-2-enamide?
The InChIKey is UUVBVSYSMBSVIJ-GQCTYLIASA-N. The full InChI is InChI=1S/C15H13Cl2N3O3/c1-19-12(8-14(22)20(2)15(19)23)18-13(21)6-4-9-3-5-10(16)11(17)7-9/h3-8H,1-2H3,(H,18,21)/b6-4+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)prop-2-enamide has a molecular weight of 354.19 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)prop-2-enamide is sourced from PubChem (CID 5454293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).