2-[[5-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-methylphenyl]methyl]isoindole-1,3-dione

C28H22N4O6 — CID 137070315

IUPAC2-[[5-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-methylphenyl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(-n2c(O)c(/C=N/c3ccc(C)c(CN4C(=O)c5ccccc5C4=O)c3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C28H22N4O6/c1-16-7-8-18(13-17(16)15-31-25(34)21-5-3-4-6-22(21)26(31)35)29-14-23-24(33)30-28(37)32(27(23)36)19-9-11-20(38-2)12-10-19/h3-14,36H,15H2,1-2H3,(H,30,33,37)/b29-14+
InChIKeyTVPSBZYBBHFJAL-IPPBACCNSA-N
MW510.51 g/mol
LogP3.10
Rot. Bonds6

About 2-[[5-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-methylphenyl]methyl]isoindole-1,3-dione

2-[[5-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-methylphenyl]methyl]isoindole-1,3-dione (PubChem CID 137070315) has the molecular formula C28H22N4O6 and a molecular weight of 510.51 g/mol. Its IUPAC name is 2-[[5-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-methylphenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[5-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-methylphenyl]methyl]isoindole-1,3-dione
PubChem CID137070315
Molecular FormulaC28H22N4O6
Molecular Weight510.51 g/mol
Exact Mass510.15
IUPAC Name2-[[5-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-methylphenyl]methyl]isoindole-1,3-dione
SMILESCOc1ccc(-n2c(O)c(/C=N/c3ccc(C)c(CN4C(=O)c5ccccc5C4=O)c3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C28H22N4O6/c1-16-7-8-18(13-17(16)15-31-25(34)21-5-3-4-6-22(21)26(31)35)29-14-23-24(33)30-28(37)32(27(23)36)19-9-11-20(38-2)12-10-19/h3-14,36H,15H2,1-2H3,(H,30,33,37)/b29-14+
InChIKeyTVPSBZYBBHFJAL-IPPBACCNSA-N
XLogP3.10
TPSA134.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-1-(4-methoxyphenyl)-5-[(3-methyl-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione
CID 137070827
1-(4-chlorophenyl)-6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844562
5-[(4-chloro-3-methoxyphenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 137070433
6-hydroxy-1-(4-methoxyphenyl)-5-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)iminomethyl]pyrimidine-2,4-dione
CID 135777513
6-hydroxy-5-[(4-methoxyphenyl)iminomethyl]-1-(4-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1379814
6-hydroxy-5-[(3-methylphenyl)iminomethyl]-1-phenylpyrimidine-2,4-dione
CID 2840891
5-[(3-aminophenyl)iminomethyl]-6-hydroxy-1-(4-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 1397372
methyl 2-chloro-5-[[6-hydroxy-1-(4-methylphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135628478
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(6-methoxy-1,3-benzothiazol-2-yl)iminomethyl]pyrimidine-2,4-dione
CID 4606966
5-[(3-acetylphenyl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 877693
1-[[1-(3,4-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methoxyphenyl)urea
CID 137073945
1-(4-chlorophenyl)-6-hydroxy-5-[(2-methylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844616

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-methylphenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[5-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-methylphenyl]methyl]isoindole-1,3-dione (CID 137070315) is 2-[[5-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-methylphenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[5-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-methylphenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[5-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-methylphenyl]methyl]isoindole-1,3-dione is COc1ccc(-n2c(O)c(/C=N/c3ccc(C)c(CN4C(=O)c5ccccc5C4=O)c3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 2-[[5-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-methylphenyl]methyl]isoindole-1,3-dione?
The InChIKey is TVPSBZYBBHFJAL-IPPBACCNSA-N. The full InChI is InChI=1S/C28H22N4O6/c1-16-7-8-18(13-17(16)15-31-25(34)21-5-3-4-6-22(21)26(31)35)29-14-23-24(33)30-28(37)32(27(23)36)19-9-11-20(38-2)12-10-19/h3-14,36H,15H2,1-2H3,(H,30,33,37)/b29-14+.
What are the key properties of 2-[[5-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-methylphenyl]methyl]isoindole-1,3-dione?
2-[[5-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-methylphenyl]methyl]isoindole-1,3-dione has a molecular weight of 510.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-methylphenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 137070315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).