5-[[3-[[3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-2-methylcyclohexen-1-yl]methylidene]-2-methylcyclohexen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione

C25H26N4O6 — CID 90958523

IUPAC5-[[3-[[3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-2-methylcyclohexen-1-yl]methylidene]-2-methylcyclohexen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC1=C(C=C2CCCC(C=C3C(=O)NC(=O)NC3=O)=C2C)CCCC1=Cc1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C25H26N4O6/c1-12-14(5-3-7-16(12)10-18-20(30)26-24(34)27-21(18)31)9-15-6-4-8-17(13(15)2)11-19-22(32)28-25(35)29-23(19)33/h9-11H,3-8H2,1-2H3,(H2,26,27,30,31,34)(H3,28,29,32,33,35)
InChIKeyDKVURNLMSSKTME-UHFFFAOYSA-N
MW478.51 g/mol
LogP2.37
Rot. Bonds3

About 5-[[3-[[3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-2-methylcyclohexen-1-yl]methylidene]-2-methylcyclohexen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[3-[[3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-2-methylcyclohexen-1-yl]methylidene]-2-methylcyclohexen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 90958523) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is 5-[[3-[[3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-2-methylcyclohexen-1-yl]methylidene]-2-methylcyclohexen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-[[3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-2-methylcyclohexen-1-yl]methylidene]-2-methylcyclohexen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID90958523
Molecular FormulaC25H26N4O6
Molecular Weight478.51 g/mol
Exact Mass478.19
IUPAC Name5-[[3-[[3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-2-methylcyclohexen-1-yl]methylidene]-2-methylcyclohexen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCC1=C(C=C2CCCC(C=C3C(=O)NC(=O)NC3=O)=C2C)CCCC1=Cc1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C25H26N4O6/c1-12-14(5-3-7-16(12)10-18-20(30)26-24(34)27-21(18)31)9-15-6-4-8-17(13(15)2)11-19-22(32)28-25(35)29-23(19)33/h9-11H,3-8H2,1-2H3,(H2,26,27,30,31,34)(H3,28,29,32,33,35)
InChIKeyDKVURNLMSSKTME-UHFFFAOYSA-N
XLogP2.37
TPSA161.22 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.51
LogP ≤ 52.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[[3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-2-methylcyclohexen-1-yl]methylidene]-2-methylcyclohexen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-[[3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-2-methylcyclohexen-1-yl]methylidene]-2-methylcyclohexen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 90958523) is 5-[[3-[[3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-2-methylcyclohexen-1-yl]methylidene]-2-methylcyclohexen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-[[3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-2-methylcyclohexen-1-yl]methylidene]-2-methylcyclohexen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-[[3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-2-methylcyclohexen-1-yl]methylidene]-2-methylcyclohexen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione is CC1=C(C=C2CCCC(C=C3C(=O)NC(=O)NC3=O)=C2C)CCCC1=Cc1c(O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-[[3-[[3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-2-methylcyclohexen-1-yl]methylidene]-2-methylcyclohexen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is DKVURNLMSSKTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O6/c1-12-14(5-3-7-16(12)10-18-20(30)26-24(34)27-21(18)31)9-15-6-4-8-17(13(15)2)11-19-22(32)28-25(35)29-23(19)33/h9-11H,3-8H2,1-2H3,(H2,26,27,30,31,34)(H3,28,29,32,33,35).
What are the key properties of 5-[[3-[[3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-2-methylcyclohexen-1-yl]methylidene]-2-methylcyclohexen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[3-[[3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-2-methylcyclohexen-1-yl]methylidene]-2-methylcyclohexen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 478.51 g/mol, XLogP of 2.37, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[[3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylidene]-2-methylcyclohexen-1-yl]methylidene]-2-methylcyclohexen-1-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 90958523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).