5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione

C14H13N3O5 — CID 663321

IUPAC5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESC/C(=N\Cc1ccc2c(c1)OCO2)c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C14H13N3O5/c1-7(11-12(18)16-14(20)17-13(11)19)15-5-8-2-3-9-10(4-8)22-6-21-9/h2-4H,5-6H2,1H3,(H3,16,17,18,19,20)/b15-7+
InChIKeyDKKZHTIWRZOUEZ-VIZOYTHASA-N
MW303.27 g/mol
LogP0.51
Rot. Bonds3

About 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione

5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione (PubChem CID 663321) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione
PubChem CID663321
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Name5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione
SMILESC/C(=N\Cc1ccc2c(c1)OCO2)c1c(O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C14H13N3O5/c1-7(11-12(18)16-14(20)17-13(11)19)15-5-8-2-3-9-10(4-8)22-6-21-9/h2-4H,5-6H2,1H3,(H3,16,17,18,19,20)/b15-7+
InChIKeyDKKZHTIWRZOUEZ-VIZOYTHASA-N
XLogP0.51
TPSA116.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1H-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

Frequently Asked Questions

What is the IUPAC name of 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione (CID 663321) is 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione is C/C(=N\Cc1ccc2c(c1)OCO2)c1c(O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
The InChIKey is DKKZHTIWRZOUEZ-VIZOYTHASA-N. The full InChI is InChI=1S/C14H13N3O5/c1-7(11-12(18)16-14(20)17-13(11)19)15-5-8-2-3-9-10(4-8)22-6-21-9/h2-4H,5-6H2,1H3,(H3,16,17,18,19,20)/b15-7+.
What are the key properties of 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione?
5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione has a molecular weight of 303.27 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 663321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).