N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide

C21H15N5O7 — CID 135547272

IUPACN-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(/N=N/c1c(O)[nH]c(=O)[nH]c1=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C21H15N5O7/c27-17(12-4-2-1-3-5-12)22-13(8-11-6-7-14-15(9-11)33-10-32-14)18(28)26-25-16-19(29)23-21(31)24-20(16)30/h1-9H,10H2,(H,22,27)(H3,23,24,29,30,31)/b13-8-,26-25+
InChIKeyJESPNTMSGAGZEE-ZIIJSAJYSA-N
MW449.38 g/mol
LogP1.58
Rot. Bonds5

About N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135547272) has the molecular formula C21H15N5O7 and a molecular weight of 449.38 g/mol. Its IUPAC name is N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID135547272
Molecular FormulaC21H15N5O7
Molecular Weight449.38 g/mol
Exact Mass449.10
IUPAC NameN-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
SMILESO=C(/N=N/c1c(O)[nH]c(=O)[nH]c1=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
InChIInChI=1S/C21H15N5O7/c27-17(12-4-2-1-3-5-12)22-13(8-11-6-7-14-15(9-11)33-10-32-14)18(28)26-25-16-19(29)23-21(31)24-20(16)30/h1-9H,10H2,(H,22,27)(H3,23,24,29,30,31)/b13-8-,26-25+
InChIKeyJESPNTMSGAGZEE-ZIIJSAJYSA-N
XLogP1.58
TPSA175.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 135547272) is N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide is O=C(/N=N/c1c(O)[nH]c(=O)[nH]c1=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is JESPNTMSGAGZEE-ZIIJSAJYSA-N. The full InChI is InChI=1S/C21H15N5O7/c27-17(12-4-2-1-3-5-12)22-13(8-11-6-7-14-15(9-11)33-10-32-14)18(28)26-25-16-19(29)23-21(31)24-20(16)30/h1-9H,10H2,(H,22,27)(H3,23,24,29,30,31)/b13-8-,26-25+.
What are the key properties of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 449.38 g/mol, XLogP of 1.58, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135547272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).