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

C17H19N3O5 — CID 3708458

IUPAC5-[N-(1,3-benzodioxol-5-yl)-C-methylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(C)=N/c2ccc3c(c2)OCO3)c(=O)[nH]c1=O
InChIInChI=1S/C17H19N3O5/c1-3-4-7-20-16(22)14(15(21)19-17(20)23)10(2)18-11-5-6-12-13(8-11)25-9-24-12/h5-6,8,22H,3-4,7,9H2,1-2H3,(H,19,21,23)/b18-10+
InChIKeyTXNVDGLYWAMBIO-VCHYOVAHSA-N
MW345.36 g/mol
LogP1.91
Rot. Bonds5

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

5-[N-(1,3-benzodioxol-5-yl)-C-methylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione (PubChem CID 3708458) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is 5-[N-(1,3-benzodioxol-5-yl)-C-methylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[N-(1,3-benzodioxol-5-yl)-C-methylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione
PubChem CID3708458
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Name5-[N-(1,3-benzodioxol-5-yl)-C-methylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(/C(C)=N/c2ccc3c(c2)OCO3)c(=O)[nH]c1=O
InChIInChI=1S/C17H19N3O5/c1-3-4-7-20-16(22)14(15(21)19-17(20)23)10(2)18-11-5-6-12-13(8-11)25-9-24-12/h5-6,8,22H,3-4,7,9H2,1-2H3,(H,19,21,23)/b18-10+
InChIKeyTXNVDGLYWAMBIO-VCHYOVAHSA-N
XLogP1.91
TPSA105.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 51.91
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

1-butyl-5-[N-(2,3-dihydro-1H-inden-5-yl)-C-ethylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3816435
5-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135970123
(E)-N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-(1,3-benzodioxol-5-yl)-N-methylprop-2-enamide
CID 9115910
4-[1-(1-butyl-6-hydroxy-2,4-dioxopyrimidin-5-yl)propylideneamino]benzoic acid
CID 4887883
1-butyl-5-[N-[2-(diethylamino)ethylamino]-C-methylcarbonimidoyl]-6-hydroxypyrimidine-2,4-dione
CID 3662259
1-(1,3-benzodioxol-5-yl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115946521
1-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 115947997
1-(1,3-benzodioxol-5-yl)-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide
CID 135476496
1-butyl-5-(C-ethyl-N-piperidin-1-ylcarbonimidoyl)-6-hydroxypyrimidine-2,4-dione
CID 3749603
5-[N-(azepan-1-yl)-C-ethylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 3709684
5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 3725324
5-[N-(1,3-benzodioxol-5-ylmethyl)-C-methylcarbonimidoyl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
CID 3795137

Frequently Asked Questions

What is the IUPAC name of 5-[N-(1,3-benzodioxol-5-yl)-C-methylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[N-(1,3-benzodioxol-5-yl)-C-methylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione (CID 3708458) is 5-[N-(1,3-benzodioxol-5-yl)-C-methylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[N-(1,3-benzodioxol-5-yl)-C-methylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[N-(1,3-benzodioxol-5-yl)-C-methylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione is CCCCn1c(O)c(/C(C)=N/c2ccc3c(c2)OCO3)c(=O)[nH]c1=O.
What is the InChIKey of 5-[N-(1,3-benzodioxol-5-yl)-C-methylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione?
The InChIKey is TXNVDGLYWAMBIO-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-3-4-7-20-16(22)14(15(21)19-17(20)23)10(2)18-11-5-6-12-13(8-11)25-9-24-12/h5-6,8,22H,3-4,7,9H2,1-2H3,(H,19,21,23)/b18-10+.
What are the key properties of 5-[N-(1,3-benzodioxol-5-yl)-C-methylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione?
5-[N-(1,3-benzodioxol-5-yl)-C-methylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione has a molecular weight of 345.36 g/mol, XLogP of 1.91, 5 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-yl)-C-methylcarbonimidoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 3708458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).