(5E)-5-[(2E,4E)-5-[6-hydroxy-1-methyl-2,4-dioxo-3-(2,3,4,5-tetramethylphenyl)pyrimidin-5-yl]-3-methylpenta-2,4-dienylidene]-1-methyl-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinane-2,4,6-trione

C36H40N4O6 — CID 22942765

IUPAC(5E)-5-[(2E,4E)-5-[6-hydroxy-1-methyl-2,4-dioxo-3-(2,3,4,5-tetramethylphenyl)pyrimidin-5-yl]-3-methylpenta-2,4-dienylidene]-1-methyl-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCC(/C=C/c1c(O)n(C)c(=O)n(-c2cc(C)c(C)c(C)c2C)c1=O)=C\C=C1/C(=O)N(C)C(=O)N(c2cc(C)c(C)c(C)c2C)C1=O
InChIInChI=1S/C36H40N4O6/c1-18(12-14-27-31(41)37(10)35(45)39(33(27)43)29-16-19(2)21(4)23(6)25(29)8)13-15-28-32(42)38(11)36(46)40(34(28)44)30-17-20(3)22(5)24(7)26(30)9/h12-17,41H,1-11H3/b14-12+,18-13+,28-15+
InChIKeyGSZQAENPRSAQNG-BYIWLHRVSA-N
MW624.74 g/mol
LogP5.22
Rot. Bonds5

About (5E)-5-[(2E,4E)-5-[6-hydroxy-1-methyl-2,4-dioxo-3-(2,3,4,5-tetramethylphenyl)pyrimidin-5-yl]-3-methylpenta-2,4-dienylidene]-1-methyl-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[(2E,4E)-5-[6-hydroxy-1-methyl-2,4-dioxo-3-(2,3,4,5-tetramethylphenyl)pyrimidin-5-yl]-3-methylpenta-2,4-dienylidene]-1-methyl-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 22942765) has the molecular formula C36H40N4O6 and a molecular weight of 624.74 g/mol. Its IUPAC name is (5E)-5-[(2E,4E)-5-[6-hydroxy-1-methyl-2,4-dioxo-3-(2,3,4,5-tetramethylphenyl)pyrimidin-5-yl]-3-methylpenta-2,4-dienylidene]-1-methyl-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(2E,4E)-5-[6-hydroxy-1-methyl-2,4-dioxo-3-(2,3,4,5-tetramethylphenyl)pyrimidin-5-yl]-3-methylpenta-2,4-dienylidene]-1-methyl-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID22942765
Molecular FormulaC36H40N4O6
Molecular Weight624.74 g/mol
Exact Mass624.29
IUPAC Name(5E)-5-[(2E,4E)-5-[6-hydroxy-1-methyl-2,4-dioxo-3-(2,3,4,5-tetramethylphenyl)pyrimidin-5-yl]-3-methylpenta-2,4-dienylidene]-1-methyl-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCC(/C=C/c1c(O)n(C)c(=O)n(-c2cc(C)c(C)c(C)c2C)c1=O)=C\C=C1/C(=O)N(C)C(=O)N(c2cc(C)c(C)c(C)c2C)C1=O
InChIInChI=1S/C36H40N4O6/c1-18(12-14-27-31(41)37(10)35(45)39(33(27)43)29-16-19(2)21(4)23(6)25(29)8)13-15-28-32(42)38(11)36(46)40(34(28)44)30-17-20(3)22(5)24(7)26(30)9/h12-17,41H,1-11H3/b14-12+,18-13+,28-15+
InChIKeyGSZQAENPRSAQNG-BYIWLHRVSA-N
XLogP5.22
TPSA121.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.74
LogP ≤ 55.22
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 (5E)-5-[(2E,4E)-5-[6-hydroxy-1-methyl-2,4-dioxo-3-(2,3,4,5-tetramethylphenyl)pyrimidin-5-yl]-3-methylpenta-2,4-dienylidene]-1-methyl-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(2E,4E)-5-[6-hydroxy-1-methyl-2,4-dioxo-3-(2,3,4,5-tetramethylphenyl)pyrimidin-5-yl]-3-methylpenta-2,4-dienylidene]-1-methyl-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinane-2,4,6-trione (CID 22942765) is (5E)-5-[(2E,4E)-5-[6-hydroxy-1-methyl-2,4-dioxo-3-(2,3,4,5-tetramethylphenyl)pyrimidin-5-yl]-3-methylpenta-2,4-dienylidene]-1-methyl-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(2E,4E)-5-[6-hydroxy-1-methyl-2,4-dioxo-3-(2,3,4,5-tetramethylphenyl)pyrimidin-5-yl]-3-methylpenta-2,4-dienylidene]-1-methyl-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(2E,4E)-5-[6-hydroxy-1-methyl-2,4-dioxo-3-(2,3,4,5-tetramethylphenyl)pyrimidin-5-yl]-3-methylpenta-2,4-dienylidene]-1-methyl-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinane-2,4,6-trione is CC(/C=C/c1c(O)n(C)c(=O)n(-c2cc(C)c(C)c(C)c2C)c1=O)=C\C=C1/C(=O)N(C)C(=O)N(c2cc(C)c(C)c(C)c2C)C1=O.
What is the InChIKey of (5E)-5-[(2E,4E)-5-[6-hydroxy-1-methyl-2,4-dioxo-3-(2,3,4,5-tetramethylphenyl)pyrimidin-5-yl]-3-methylpenta-2,4-dienylidene]-1-methyl-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is GSZQAENPRSAQNG-BYIWLHRVSA-N. The full InChI is InChI=1S/C36H40N4O6/c1-18(12-14-27-31(41)37(10)35(45)39(33(27)43)29-16-19(2)21(4)23(6)25(29)8)13-15-28-32(42)38(11)36(46)40(34(28)44)30-17-20(3)22(5)24(7)26(30)9/h12-17,41H,1-11H3/b14-12+,18-13+,28-15+.
What are the key properties of (5E)-5-[(2E,4E)-5-[6-hydroxy-1-methyl-2,4-dioxo-3-(2,3,4,5-tetramethylphenyl)pyrimidin-5-yl]-3-methylpenta-2,4-dienylidene]-1-methyl-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[(2E,4E)-5-[6-hydroxy-1-methyl-2,4-dioxo-3-(2,3,4,5-tetramethylphenyl)pyrimidin-5-yl]-3-methylpenta-2,4-dienylidene]-1-methyl-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 624.74 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(2E,4E)-5-[6-hydroxy-1-methyl-2,4-dioxo-3-(2,3,4,5-tetramethylphenyl)pyrimidin-5-yl]-3-methylpenta-2,4-dienylidene]-1-methyl-3-(2,3,4,5-tetramethylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 22942765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).