1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione

C23H21N3O5 — CID 1322607

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
SMILESCOc1ccc(CCn2c(O)c(C=C3C=Nc4ccccc43)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C23H21N3O5/c1-30-19-8-7-14(11-20(19)31-2)9-10-26-22(28)17(21(27)25-23(26)29)12-15-13-24-18-6-4-3-5-16(15)18/h3-8,11-13,28H,9-10H2,1-2H3,(H,25,27,29)
InChIKeyJQBIUOVIINKSIQ-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.76
Rot. Bonds6

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione

1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione (PubChem CID 1322607) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
PubChem CID1322607
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
SMILESCOc1ccc(CCn2c(O)c(C=C3C=Nc4ccccc43)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C23H21N3O5/c1-30-19-8-7-14(11-20(19)31-2)9-10-26-22(28)17(21(27)25-23(26)29)12-15-13-24-18-6-4-3-5-16(15)18/h3-8,11-13,28H,9-10H2,1-2H3,(H,25,27,29)
InChIKeyJQBIUOVIINKSIQ-UHFFFAOYSA-N
XLogP2.76
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 1311695
1-ethyl-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 951728
6-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 135630159
6-hydroxy-5-(indol-3-ylidenemethyl)-1-methylpyrimidine-2,4-dione
CID 762363
1-(2,5-diethoxyphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 137162220
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]pyrimidine-2,4-dione
CID 135900847
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(E)-(4-methylpiperazin-4-ium-1-yl)iminomethyl]pyrimidine-2,4-dione
CID 135597149
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4-[(5-methoxyindol-3-ylidene)methyl]-2-methylpyrrole-3-carboxylate
CID 2766304
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[(3,5-dimethoxyphenyl)methyliminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 1401889
1-(4-fluorophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione
CID 135469945
N-[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]pyridine-4-carboxamide
CID 135429727
1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 3941895

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione (CID 1322607) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione is COc1ccc(CCn2c(O)c(C=C3C=Nc4ccccc43)c(=O)[nH]c2=O)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione?
The InChIKey is JQBIUOVIINKSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-30-19-8-7-14(11-20(19)31-2)9-10-26-22(28)17(21(27)25-23(26)29)12-15-13-24-18-6-4-3-5-16(15)18/h3-8,11-13,28H,9-10H2,1-2H3,(H,25,27,29).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione?
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione has a molecular weight of 419.44 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 1322607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).