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

C16H17N3O5 — CID 662437

IUPAC5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESC/C(=N\Cc1ccc2c(c1)OCO2)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H17N3O5/c1-9(13-14(20)18(2)16(22)19(3)15(13)21)17-7-10-4-5-11-12(6-10)24-8-23-11/h4-6,20H,7-8H2,1-3H3/b17-9+
InChIKeyVAPPLPSXGXHAOK-RQZCQDPDSA-N
MW331.33 g/mol
LogP0.53
Rot. Bonds3

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

5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 662437) has the molecular formula C16H17N3O5 and a molecular weight of 331.33 g/mol. Its IUPAC name is 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
PubChem CID662437
Molecular FormulaC16H17N3O5
Molecular Weight331.33 g/mol
Exact Mass331.12
IUPAC Name5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
SMILESC/C(=N\Cc1ccc2c(c1)OCO2)c1c(O)n(C)c(=O)n(C)c1=O
InChIInChI=1S/C16H17N3O5/c1-9(13-14(20)18(2)16(22)19(3)15(13)21)17-7-10-4-5-11-12(6-10)24-8-23-11/h4-6,20H,7-8H2,1-3H3/b17-9+
InChIKeyVAPPLPSXGXHAOK-RQZCQDPDSA-N
XLogP0.53
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 662437) is 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is C/C(=N\Cc1ccc2c(c1)OCO2)c1c(O)n(C)c(=O)n(C)c1=O.
What is the InChIKey of 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is VAPPLPSXGXHAOK-RQZCQDPDSA-N. The full InChI is InChI=1S/C16H17N3O5/c1-9(13-14(20)18(2)16(22)19(3)15(13)21)17-7-10-4-5-11-12(6-10)24-8-23-11/h4-6,20H,7-8H2,1-3H3/b17-9+.
What are the key properties of 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?
5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 331.33 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 662437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).