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

C20H23N3O5 — CID 3795137

IUPAC5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
SMILESC/C(=N\Cc1ccc2c(c1)OCO2)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C20H23N3O5/c1-12(21-10-13-7-8-15-16(9-13)28-11-27-15)17-18(24)22-20(26)23(19(17)25)14-5-3-2-4-6-14/h7-9,14,25H,2-6,10-11H2,1H3,(H,22,24,26)/b21-12+
InChIKeyJIAKMWWRTUDAAA-CIAFOILYSA-N
MW385.42 g/mol
LogP2.49
Rot. Bonds4

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

5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione (PubChem CID 3795137) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
PubChem CID3795137
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
SMILESC/C(=N\Cc1ccc2c(c1)OCO2)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C20H23N3O5/c1-12(21-10-13-7-8-15-16(9-13)28-11-27-15)17-18(24)22-20(26)23(19(17)25)14-5-3-2-4-6-14/h7-9,14,25H,2-6,10-11H2,1H3,(H,22,24,26)/b21-12+
InChIKeyJIAKMWWRTUDAAA-CIAFOILYSA-N
XLogP2.49
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.49
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]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 3725324
1-cyclohexyl-5-(N-cyclopropyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 937819
1-cyclohexyl-5-[(E)-C-ethyl-N-piperidin-1-ylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 135821954
N'-(1,3-benzodioxol-5-ylmethyl)cyclopentanecarboximidamide
CID 63174498
1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115947997
1-cyclohexyl-5-[(E)-C-ethyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 135493430
N-[(E)-1-(1-cyclohexyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)ethylideneamino]heptanamide
CID 135498934
5-[N-(1,3-benzodioxol-5-yl)-C-methylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 3708458
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-(2-ethoxyphenyl)-6-hydroxypyrimidine-2,4-dione
CID 1397468
5-(1,3-benzodioxol-5-ylmethyliminomethyl)-1-cycloheptyl-1,3-diazinane-2,4,6-trione
CID 7695966
1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115946521
1-benzyl-5-(N-benzyl-C-methylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 747588

Frequently Asked Questions

What is the IUPAC name of 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione (CID 3795137) is 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione is C/C(=N\Cc1ccc2c(c1)OCO2)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione?
The InChIKey is JIAKMWWRTUDAAA-CIAFOILYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-12(21-10-13-7-8-15-16(9-13)28-11-27-15)17-18(24)22-20(26)23(19(17)25)14-5-3-2-4-6-14/h7-9,14,25H,2-6,10-11H2,1H3,(H,22,24,26)/b21-12+.
What are the key properties of 5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione?
5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione has a molecular weight of 385.42 g/mol, XLogP of 2.49, 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]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3795137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).