1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione

C21H15N3O5 — CID 1142765

IUPAC1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
SMILESCC1=Nc2ccccc2C1=Cc1c(O)n(-c2ccc3c(c2)OCO3)c(=O)[nH]c1=O
InChIInChI=1S/C21H15N3O5/c1-11-14(13-4-2-3-5-16(13)22-11)9-15-19(25)23-21(27)24(20(15)26)12-6-7-17-18(8-12)29-10-28-17/h2-9,26H,10H2,1H3,(H,23,25,27)
InChIKeyOTQHJMWDBQJFCB-UHFFFAOYSA-N
MW389.37 g/mol
LogP2.61
Rot. Bonds2

About 1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione

1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione (PubChem CID 1142765) has the molecular formula C21H15N3O5 and a molecular weight of 389.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
PubChem CID1142765
Molecular FormulaC21H15N3O5
Molecular Weight389.37 g/mol
Exact Mass389.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
SMILESCC1=Nc2ccccc2C1=Cc1c(O)n(-c2ccc3c(c2)OCO3)c(=O)[nH]c1=O
InChIInChI=1S/C21H15N3O5/c1-11-14(13-4-2-3-5-16(13)22-11)9-15-19(25)23-21(27)24(20(15)26)12-6-7-17-18(8-12)29-10-28-17/h2-9,26H,10H2,1H3,(H,23,25,27)
InChIKeyOTQHJMWDBQJFCB-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135467576
1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(Z)-indol-3-ylidenemethyl]pyrimidine-2,4-dione
CID 135420650
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 136649363
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 1318597
1-(1,3-benzodioxol-5-yl)-5-fluoro-6-hydroxypyrimidine-2,4-dione
CID 112599046
2-(4-chlorophenyl)-3-hydroxy-4-[(2-methylindol-3-ylidene)methyl]-1H-pyrazol-5-one
CID 4159377
1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115946521
2-(1,3-benzodioxol-5-yl)-4-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-oxazol-5-ol
CID 135608091
1-(3-chlorophenyl)-6-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 135884674
methyl (3E)-3-[[6-hydroxy-1-(4-methoxyphenyl)-2,4-dioxopyrimidin-5-yl]methylidene]indole-2-carboxylate
CID 135420644
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 1311695
1-(3,4-dimethylphenyl)-6-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-2-sulfanylidenepyrimidin-4-one
CID 2034701

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione (CID 1142765) is 1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione is CC1=Nc2ccccc2C1=Cc1c(O)n(-c2ccc3c(c2)OCO3)c(=O)[nH]c1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione?
The InChIKey is OTQHJMWDBQJFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O5/c1-11-14(13-4-2-3-5-16(13)22-11)9-15-19(25)23-21(27)24(20(15)26)12-6-7-17-18(8-12)29-10-28-17/h2-9,26H,10H2,1H3,(H,23,25,27).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione?
1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione has a molecular weight of 389.37 g/mol, XLogP of 2.61, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 1142765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).