1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]pyrimidine-2,4-dione

C20H14N4O5 — CID 135706713

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c(O)c1/C=C1/C=Nc2ncccc21
InChIInChI=1S/C20H14N4O5/c25-18-14(7-12-8-22-17-13(12)2-1-5-21-17)19(26)24(20(27)23-18)9-11-3-4-15-16(6-11)29-10-28-15/h1-8,26H,9-10H2,(H,23,25,27)/b12-7-
InChIKeyPBXPZODXMWMSEY-GHXNOFRVSA-N
MW390.36 g/mol
LogP1.67
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]pyrimidine-2,4-dione

1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]pyrimidine-2,4-dione (PubChem CID 135706713) has the molecular formula C20H14N4O5 and a molecular weight of 390.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]pyrimidine-2,4-dione
PubChem CID135706713
Molecular FormulaC20H14N4O5
Molecular Weight390.36 g/mol
Exact Mass390.10
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c(O)c1/C=C1/C=Nc2ncccc21
InChIInChI=1S/C20H14N4O5/c25-18-14(7-12-8-22-17-13(12)2-1-5-21-17)19(26)24(20(27)23-18)9-11-3-4-15-16(6-11)29-10-28-15/h1-8,26H,9-10H2,(H,23,25,27)/b12-7-
InChIKeyPBXPZODXMWMSEY-GHXNOFRVSA-N
XLogP1.67
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115947997
1-(4-ethoxyphenyl)-6-hydroxy-5-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]pyrimidine-2,4-dione
CID 135706692
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 136649363
1-ethyl-6-hydroxy-5-(indol-3-ylidenemethyl)pyrimidine-2,4-dione
CID 951728
5-[(5-bromoindol-3-ylidene)methyl]-1-[(2-chlorophenyl)methyl]-6-hydroxypyrimidine-2,4-dione
CID 1309660
3-(1,3-benzodioxol-5-ylmethyl)-1H-benzimidazol-2-one
CID 57250326
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-hydroxy-2-pyridinyl)-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 121027619
1-(1,3-benzodioxol-5-yl)-6-hydroxy-5-[(2-methylindol-3-ylidene)methyl]pyrimidine-2,4-dione
CID 1142765
2-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-yl)ethyl]acetamide
CID 91818484
1-(1,3-benzodioxol-5-ylmethyl)-7-(2-hydroxy-5-methoxyphenyl)pyrido[2,3-d]pyrimidine-2,4-dione
CID 154925268
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione
CID 1397468

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]pyrimidine-2,4-dione (CID 135706713) is 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]pyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c(O)c1/C=C1/C=Nc2ncccc21.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]pyrimidine-2,4-dione?
The InChIKey is PBXPZODXMWMSEY-GHXNOFRVSA-N. The full InChI is InChI=1S/C20H14N4O5/c25-18-14(7-12-8-22-17-13(12)2-1-5-21-17)19(26)24(20(27)23-18)9-11-3-4-15-16(6-11)29-10-28-15/h1-8,26H,9-10H2,(H,23,25,27)/b12-7-.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]pyrimidine-2,4-dione?
1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]pyrimidine-2,4-dione has a molecular weight of 390.36 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-6-hydroxy-5-[(E)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 135706713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).