5-[(2E,4E)-5-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione

C22H28N4O5 — CID 23553982

IUPAC5-[(2E,4E)-5-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)C(=C/C=C/C=C/c2c(C)n(CC)c(=O)n(CC)c2=O)C(=O)N(CC)C1=O
InChIInChI=1S/C22H28N4O5/c1-6-23-15(5)16(18(27)24(7-2)21(23)30)13-11-10-12-14-17-19(28)25(8-3)22(31)26(9-4)20(17)29/h10-14H,6-9H2,1-5H3/b12-10+,13-11+
InChIKeyFSPTVOYYVSUHKA-DCIPZJNNSA-N
MW428.49 g/mol
LogP1.68
Rot. Bonds7

About 5-[(2E,4E)-5-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione

5-[(2E,4E)-5-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione (PubChem CID 23553982) has the molecular formula C22H28N4O5 and a molecular weight of 428.49 g/mol. Its IUPAC name is 5-[(2E,4E)-5-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(2E,4E)-5-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
PubChem CID23553982
Molecular FormulaC22H28N4O5
Molecular Weight428.49 g/mol
Exact Mass428.21
IUPAC Name5-[(2E,4E)-5-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
SMILESCCN1C(=O)C(=C/C=C/C=C/c2c(C)n(CC)c(=O)n(CC)c2=O)C(=O)N(CC)C1=O
InChIInChI=1S/C22H28N4O5/c1-6-23-15(5)16(18(27)24(7-2)21(23)30)13-11-10-12-14-17-19(28)25(8-3)22(31)26(9-4)20(17)29/h10-14H,6-9H2,1-5H3/b12-10+,13-11+
InChIKeyFSPTVOYYVSUHKA-DCIPZJNNSA-N
XLogP1.68
TPSA101.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4E)-5-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(2E,4E)-5-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione (CID 23553982) is 5-[(2E,4E)-5-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(2E,4E)-5-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(2E,4E)-5-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione is CCN1C(=O)C(=C/C=C/C=C/c2c(C)n(CC)c(=O)n(CC)c2=O)C(=O)N(CC)C1=O.
What is the InChIKey of 5-[(2E,4E)-5-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is FSPTVOYYVSUHKA-DCIPZJNNSA-N. The full InChI is InChI=1S/C22H28N4O5/c1-6-23-15(5)16(18(27)24(7-2)21(23)30)13-11-10-12-14-17-19(28)25(8-3)22(31)26(9-4)20(17)29/h10-14H,6-9H2,1-5H3/b12-10+,13-11+.
What are the key properties of 5-[(2E,4E)-5-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?
5-[(2E,4E)-5-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 428.49 g/mol, XLogP of 1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4E)-5-(1,3-diethyl-4-methyl-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 23553982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).