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

C21H19N3O5 — CID 3725324

IUPAC5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
SMILESC/C(=N\Cc1ccc2c(c1)OCO2)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C21H19N3O5/c1-12-5-3-4-6-15(12)24-20(26)18(19(25)23-21(24)27)13(2)22-10-14-7-8-16-17(9-14)29-11-28-16/h3-9,26H,10-11H2,1-2H3,(H,23,25,27)/b22-13+
InChIKeyHRLSZKOTKKPBPH-LPYMAVHISA-N
MW393.40 g/mol
LogP2.28
Rot. Bonds4

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

5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione (PubChem CID 3725324) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
PubChem CID3725324
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
SMILESC/C(=N\Cc1ccc2c(c1)OCO2)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O
InChIInChI=1S/C21H19N3O5/c1-12-5-3-4-6-15(12)24-20(26)18(19(25)23-21(24)27)13(2)22-10-14-7-8-16-17(9-14)29-11-28-16/h3-9,26H,10-11H2,1-2H3,(H,23,25,27)/b22-13+
InChIKeyHRLSZKOTKKPBPH-LPYMAVHISA-N
XLogP2.28
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
CID 3795137
5-[N-[2-(diethylamino)ethyl]-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 3798909
6-hydroxy-1-(2-methylphenyl)-5-[C-methyl-N-[(1S)-1-phenylethyl]carbonimidoyl]pyrimidine-2,4-dione
CID 135896413
6-hydroxy-1-(2-methylphenyl)-N'-[(3-methylphenyl)methyl]-2,4-dioxo-N-phenylpyrimidine-5-carboximidamide
CID 2721836
1-(2-ethoxyphenyl)-5-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 1491924
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione
CID 1397468
5-[N-[(2-chlorophenyl)methyl]-C-methylcarbonimidoyl]-1-(2-fluorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 1491921
4-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid
CID 3744281
3-[1-[6-hydroxy-1-(2-methylphenyl)-2,4-dioxopyrimidin-5-yl]ethylideneamino]benzoic acid
CID 3516192
1-benzyl-5-(N-benzyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 747588
1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115947997
5-[N-(1,3-benzodioxol-5-yl)-C-methylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 3708458

Frequently Asked Questions

What is the IUPAC name of 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The IUPAC name of 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione (CID 3725324) is 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione is C/C(=N\Cc1ccc2c(c1)OCO2)c1c(O)n(-c2ccccc2C)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
The InChIKey is HRLSZKOTKKPBPH-LPYMAVHISA-N. The full InChI is InChI=1S/C21H19N3O5/c1-12-5-3-4-6-15(12)24-20(26)18(19(25)23-21(24)27)13(2)22-10-14-7-8-16-17(9-14)29-11-28-16/h3-9,26H,10-11H2,1-2H3,(H,23,25,27)/b22-13+.
What are the key properties of 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?
5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 393.40 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3725324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).