1-(1,3-benzodioxol-5-yl)-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide

C16H18N4O5 — CID 135476496

IUPAC1-(1,3-benzodioxol-5-yl)-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)c1c(O)n(CCCC)c(=O)n(-c2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C16H18N4O5/c1-2-3-6-19-14(21)12(13(17)18)15(22)20(16(19)23)9-4-5-10-11(7-9)25-8-24-10/h4-5,7,21H,2-3,6,8H2,1H3,(H3,17,18)
InChIKeyLPOOFSBBJLCGHR-UHFFFAOYSA-N
MW346.34 g/mol
LogP0.52
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide

1-(1,3-benzodioxol-5-yl)-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide (PubChem CID 135476496) has the molecular formula C16H18N4O5 and a molecular weight of 346.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide
PubChem CID135476496
Molecular FormulaC16H18N4O5
Molecular Weight346.34 g/mol
Exact Mass346.13
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide
SMILES[H]/N=C(\N)c1c(O)n(CCCC)c(=O)n(-c2ccc3c(c2)OCO3)c1=O
InChIInChI=1S/C16H18N4O5/c1-2-3-6-19-14(21)12(13(17)18)15(22)20(16(19)23)9-4-5-10-11(7-9)25-8-24-10/h4-5,7,21H,2-3,6,8H2,1H3,(H3,17,18)
InChIKeyLPOOFSBBJLCGHR-UHFFFAOYSA-N
XLogP0.52
TPSA132.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide (CID 135476496) is 1-(1,3-benzodioxol-5-yl)-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide is [H]/N=C(\N)c1c(O)n(CCCC)c(=O)n(-c2ccc3c(c2)OCO3)c1=O.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide?
The InChIKey is LPOOFSBBJLCGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5/c1-2-3-6-19-14(21)12(13(17)18)15(22)20(16(19)23)9-4-5-10-11(7-9)25-8-24-10/h4-5,7,21H,2-3,6,8H2,1H3,(H3,17,18).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide?
1-(1,3-benzodioxol-5-yl)-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide has a molecular weight of 346.34 g/mol, XLogP of 0.52, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-butyl-4-hydroxy-2,6-dioxopyrimidine-5-carboximidamide is sourced from PubChem (CID 135476496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).