5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione

C23H23N3O7 — CID 1400846

IUPAC5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCOc1ccc(CCn2c(O)c(/C=N/Cc3ccc4c(c3)OCO4)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C23H23N3O7/c1-30-17-5-3-14(9-19(17)31-2)7-8-26-22(28)16(21(27)25-23(26)29)12-24-11-15-4-6-18-20(10-15)33-13-32-18/h3-6,9-10,12,28H,7-8,11,13H2,1-2H3,(H,25,27,29)/b24-12+
InChIKeyWDTQDTPJCBLCJG-WYMPLXKRSA-N
MW453.45 g/mol
LogP1.85
Rot. Bonds8

About 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione

5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 1400846) has the molecular formula C23H23N3O7 and a molecular weight of 453.45 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID1400846
Molecular FormulaC23H23N3O7
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Name5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCOc1ccc(CCn2c(O)c(/C=N/Cc3ccc4c(c3)OCO4)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C23H23N3O7/c1-30-17-5-3-14(9-19(17)31-2)7-8-26-22(28)16(21(27)25-23(26)29)12-24-11-15-4-6-18-20(10-15)33-13-32-18/h3-6,9-10,12,28H,7-8,11,13H2,1-2H3,(H,25,27,29)/b24-12+
InChIKeyWDTQDTPJCBLCJG-WYMPLXKRSA-N
XLogP1.85
TPSA124.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione (CID 1400846) is 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione is COc1ccc(CCn2c(O)c(/C=N/Cc3ccc4c(c3)OCO4)c(=O)[nH]c2=O)cc1OC.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is WDTQDTPJCBLCJG-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H23N3O7/c1-30-17-5-3-14(9-19(17)31-2)7-8-26-22(28)16(21(27)25-23(26)29)12-24-11-15-4-6-18-20(10-15)33-13-32-18/h3-6,9-10,12,28H,7-8,11,13H2,1-2H3,(H,25,27,29)/b24-12+.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione?
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 453.45 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 1400846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).