5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione

C21H19N3O5 — CID 1402210

IUPAC5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1/C=N/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O5/c25-19-16(12-22-11-15-6-7-17-18(10-15)29-13-28-17)20(26)24(21(27)23-19)9-8-14-4-2-1-3-5-14/h1-7,10,12,26H,8-9,11,13H2,(H,23,25,27)/b22-12+
InChIKeyPBNJFFBVQJWOTE-WSDLNYQXSA-N
MW393.40 g/mol
LogP1.83
Rot. Bonds6

About 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione

5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione (PubChem CID 1402210) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
PubChem CID1402210
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1/C=N/Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H19N3O5/c25-19-16(12-22-11-15-6-7-17-18(10-15)29-13-28-17)20(26)24(21(27)23-19)9-8-14-4-2-1-3-5-14/h1-7,10,12,26H,8-9,11,13H2,(H,23,25,27)/b22-12+
InChIKeyPBNJFFBVQJWOTE-WSDLNYQXSA-N
XLogP1.83
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 1612818
CID 1612818
CID 1995661
CID 1995661
CID 695550
CID 695550
CID 662437
CID 662437
CID 663321
CID 663321
CID 932046
CID 932046
CID 1383291
CID 1383291
CID 1397483
CID 1397483
CID 1399525
CID 1399525
CID 1400846
CID 1400846
CID 1621295
CID 1621295
CID 3746828
CID 3746828

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione (CID 1402210) is 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione is O=c1[nH]c(=O)n(CCc2ccccc2)c(O)c1/C=N/Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione?
The InChIKey is PBNJFFBVQJWOTE-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H19N3O5/c25-19-16(12-22-11-15-6-7-17-18(10-15)29-13-28-17)20(26)24(21(27)23-19)9-8-14-4-2-1-3-5-14/h1-7,10,12,26H,8-9,11,13H2,(H,23,25,27)/b22-12+.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione?
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione has a molecular weight of 393.40 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethyliminomethyl)-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 1402210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).