1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione

C21H15N3O5 — CID 136649363

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc3c(c2)OCCO3)c(O)c1C=C1C=Nc2ccccc21
InChIInChI=1S/C21H15N3O5/c25-19-15(9-12-11-22-16-4-2-1-3-14(12)16)20(26)24(21(27)23-19)13-5-6-17-18(10-13)29-8-7-28-17/h1-6,9-11,26H,7-8H2,(H,23,25,27)
InChIKeyPOXIHDHXUNWJDR-UHFFFAOYSA-N
MW389.37 g/mol
LogP2.26
Rot. Bonds2

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione (PubChem CID 136649363) has the molecular formula C21H15N3O5 and a molecular weight of 389.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
PubChem CID136649363
Molecular FormulaC21H15N3O5
Molecular Weight389.37 g/mol
Exact Mass389.10
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(-c2ccc3c(c2)OCCO3)c(O)c1C=C1C=Nc2ccccc21
InChIInChI=1S/C21H15N3O5/c25-19-15(9-12-11-22-16-4-2-1-3-14(12)16)20(26)24(21(27)23-19)13-5-6-17-18(10-13)29-8-7-28-17/h1-6,9-11,26H,7-8H2,(H,23,25,27)
InChIKeyPOXIHDHXUNWJDR-UHFFFAOYSA-N
XLogP2.26
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione
CID 135420650
6-hydroxy-5-(indol-3-ylidenemethyl)-1-(4-propan-2-ylphenyl)pyrimidine-2,4-dione
CID 1360329
1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 1142765
1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135467576
6-hydroxy-5-(indol-3-ylidenemethyl)-1-methylpyrimidine-2,4-dione
CID 762363
6-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 135630159
1-(4-bromophenyl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
CID 135447230
1-tert-butyl-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 620473
1-ethyl-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 951728
1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 1134749
1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 3941895
6-hydroxy-5-(indol-3-ylidenemethyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-dione
CID 882217

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione (CID 136649363) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(-c2ccc3c(c2)OCCO3)c(O)c1C=C1C=Nc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione?
The InChIKey is POXIHDHXUNWJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5/c25-19-15(9-12-11-22-16-4-2-1-3-14(12)16)20(26)24(21(27)23-19)13-5-6-17-18(10-13)29-8-7-28-17/h1-6,9-11,26H,7-8H2,(H,23,25,27).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione has a molecular weight of 389.37 g/mol, XLogP of 2.26, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 136649363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).