3-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate

C20H26N4O4 — CID 4919333

IUPAC3-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate
SMILESC/C(=N\CCC[NH+]1CCOCC1)c1c([O-])n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H26N4O4/c1-15(21-8-5-9-23-10-12-28-13-11-23)17-18(25)22-20(27)24(19(17)26)14-16-6-3-2-4-7-16/h2-4,6-7,26H,5,8-14H2,1H3,(H,22,25,27)/b21-15+
InChIKeyYPKBRXAIOJRJAC-RCCKNPSSSA-N
MW386.45 g/mol
LogP-1.23
Rot. Bonds7

About 3-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate

3-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate (PubChem CID 4919333) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Name3-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate
PubChem CID4919333
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name3-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate
SMILESC/C(=N\CCC[NH+]1CCOCC1)c1c([O-])n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C20H26N4O4/c1-15(21-8-5-9-23-10-12-28-13-11-23)17-18(25)22-20(27)24(19(17)26)14-16-6-3-2-4-7-16/h2-4,6-7,26H,5,8-14H2,1H3,(H,22,25,27)/b21-15+
InChIKeyYPKBRXAIOJRJAC-RCCKNPSSSA-N
XLogP-1.23
TPSA103.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate?
The IUPAC name of 3-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate (CID 4919333) is 3-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for 3-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for 3-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate is C/C(=N\CCC[NH+]1CCOCC1)c1c([O-])n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 3-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate?
The InChIKey is YPKBRXAIOJRJAC-RCCKNPSSSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-15(21-8-5-9-23-10-12-28-13-11-23)17-18(25)22-20(27)24(19(17)26)14-16-6-3-2-4-7-16/h2-4,6-7,26H,5,8-14H2,1H3,(H,22,25,27)/b21-15+.
What are the key properties of 3-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate?
3-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate has a molecular weight of 386.45 g/mol, XLogP of -1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 4919333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).