1,3-dibutyl-5-[5-(1,3-dibutyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione

C29H42N4O6 — CID 2733616

IUPAC1,3-dibutyl-5-[5-(1,3-dibutyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)C(=CC=CC=Cc2c(O)n(CCCC)c(=O)n(CCCC)c2=O)C(=O)N(CCCC)C1=O
InChIInChI=1S/C29H42N4O6/c1-5-9-18-30-24(34)22(25(35)31(28(30)38)19-10-6-2)16-14-13-15-17-23-26(36)32(20-11-7-3)29(39)33(27(23)37)21-12-8-4/h13-17,34H,5-12,18-21H2,1-4H3
InChIKeyCQAPPGVBCMJDML-UHFFFAOYSA-N
MW542.68 g/mol
LogP4.20
Rot. Bonds15

About 1,3-dibutyl-5-[5-(1,3-dibutyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione

1,3-dibutyl-5-[5-(1,3-dibutyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2733616) has the molecular formula C29H42N4O6 and a molecular weight of 542.68 g/mol. Its IUPAC name is 1,3-dibutyl-5-[5-(1,3-dibutyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dibutyl-5-[5-(1,3-dibutyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2733616
Molecular FormulaC29H42N4O6
Molecular Weight542.68 g/mol
Exact Mass542.31
IUPAC Name1,3-dibutyl-5-[5-(1,3-dibutyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione
SMILESCCCCN1C(=O)C(=CC=CC=Cc2c(O)n(CCCC)c(=O)n(CCCC)c2=O)C(=O)N(CCCC)C1=O
InChIInChI=1S/C29H42N4O6/c1-5-9-18-30-24(34)22(25(35)31(28(30)38)19-10-6-2)16-14-13-15-17-23-26(36)32(20-11-7-3)29(39)33(27(23)37)21-12-8-4/h13-17,34H,5-12,18-21H2,1-4H3
InChIKeyCQAPPGVBCMJDML-UHFFFAOYSA-N
XLogP4.20
TPSA121.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.68
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1,3-dibutyl-5-[5-(1,3-dibutyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dibutyl-5-[5-(1,3-dibutyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione (CID 2733616) is 1,3-dibutyl-5-[5-(1,3-dibutyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dibutyl-5-[5-(1,3-dibutyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dibutyl-5-[5-(1,3-dibutyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione is CCCCN1C(=O)C(=CC=CC=Cc2c(O)n(CCCC)c(=O)n(CCCC)c2=O)C(=O)N(CCCC)C1=O.
What is the InChIKey of 1,3-dibutyl-5-[5-(1,3-dibutyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is CQAPPGVBCMJDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O6/c1-5-9-18-30-24(34)22(25(35)31(28(30)38)19-10-6-2)16-14-13-15-17-23-26(36)32(20-11-7-3)29(39)33(27(23)37)21-12-8-4/h13-17,34H,5-12,18-21H2,1-4H3.
What are the key properties of 1,3-dibutyl-5-[5-(1,3-dibutyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione?
1,3-dibutyl-5-[5-(1,3-dibutyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 542.68 g/mol, XLogP of 4.20, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-5-[5-(1,3-dibutyl-4-hydroxy-2,6-dioxopyrimidin-5-yl)penta-2,4-dienylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2733616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).