1-(2,5-dimethoxyphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione

C25H26N4O5 — CID 4639308

IUPAC1-(2,5-dimethoxyphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
SMILESCCC(Cc1c[nH]c2ccccc12)/N=C/c1c(O)n(-c2cc(OC)ccc2OC)c(=O)[nH]c1=O
InChIInChI=1S/C25H26N4O5/c1-4-16(11-15-13-27-20-8-6-5-7-18(15)20)26-14-19-23(30)28-25(32)29(24(19)31)21-12-17(33-2)9-10-22(21)34-3/h5-10,12-14,16,27,31H,4,11H2,1-3H3,(H,28,30,32)/b26-14+
InChIKeyWUBXTDGKTMCNQG-VULFUBBASA-N
MW462.51 g/mol
LogP3.17
Rot. Bonds8

About 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione

1-(2,5-dimethoxyphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione (PubChem CID 4639308) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
PubChem CID4639308
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Name1-(2,5-dimethoxyphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
SMILESCCC(Cc1c[nH]c2ccccc12)/N=C/c1c(O)n(-c2cc(OC)ccc2OC)c(=O)[nH]c1=O
InChIInChI=1S/C25H26N4O5/c1-4-16(11-15-13-27-20-8-6-5-7-18(15)20)26-14-19-23(30)28-25(32)29(24(19)31)21-12-17(33-2)9-10-22(21)34-3/h5-10,12-14,16,27,31H,4,11H2,1-3H3,(H,28,30,32)/b26-14+
InChIKeyWUBXTDGKTMCNQG-VULFUBBASA-N
XLogP3.17
TPSA121.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
CID 3647891
1-(4-chlorophenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione
CID 3697230
6-hydroxy-5-[[(2R)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-prop-2-enylpyrimidine-2,4-dione
CID 135899979
(2S)-2-[[6-hydroxy-1-(3-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoic acid
CID 135937391
1-(3,4-dimethylphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]-2-sulfanylidenepyrimidin-4-one
CID 4555692
6-hydroxy-5-[[(2S)-1-(1H-indol-3-yl)butan-2-yl]iminomethyl]-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 136815832
methyl 2-[[1-(4-ethoxyphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 3524524
methyl 2-[[6-hydroxy-1-(4-iodophenyl)-2,4-dioxopyrimidin-5-yl]methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135651387
6-hydroxy-5-[2-(1H-indol-3-yl)ethyliminomethyl]-1-(3-methoxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 171982490
methyl (2S)-2-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 136720721
methyl 2-[(1-cyclohexyl-6-hydroxy-4-oxo-2-sulfanylidenepyrimidin-5-yl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 5160484
2-(2,5-dimethoxyphenyl)-3-hydroxy-4-[2-(4-methoxyphenyl)ethyliminomethyl]isoquinolin-1-one
CID 4890961

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione (CID 4639308) is 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione is CCC(Cc1c[nH]c2ccccc12)/N=C/c1c(O)n(-c2cc(OC)ccc2OC)c(=O)[nH]c1=O.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione?
The InChIKey is WUBXTDGKTMCNQG-VULFUBBASA-N. The full InChI is InChI=1S/C25H26N4O5/c1-4-16(11-15-13-27-20-8-6-5-7-18(15)20)26-14-19-23(30)28-25(32)29(24(19)31)21-12-17(33-2)9-10-22(21)34-3/h5-10,12-14,16,27,31H,4,11H2,1-3H3,(H,28,30,32)/b26-14+.
What are the key properties of 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione?
1-(2,5-dimethoxyphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione has a molecular weight of 462.51 g/mol, XLogP of 3.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-6-hydroxy-5-[1-(1H-indol-3-yl)butan-2-yliminomethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 4639308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).