N-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]-4-methoxybutanamide

C14H23N4O4+ — CID 76852014

IUPACN-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]-4-methoxybutanamide
SMILESCOCCCC(=O)/N=C1\C(=O)N(C)C(=O)[N+](CC(C)C)=C1N
InChIInChI=1S/C14H22N4O4/c1-9(2)8-18-12(15)11(13(20)17(3)14(18)21)16-10(19)6-5-7-22-4/h9,15H,5-8H2,1-4H3/p+1/b16-11-
InChIKeyLPYZLXDBRJJSDH-WJDWOHSUSA-O
MW311.36 g/mol
LogP-0.00
Rot. Bonds6

About N-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]-4-methoxybutanamide

N-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]-4-methoxybutanamide (PubChem CID 76852014) has the molecular formula C14H23N4O4+ and a molecular weight of 311.36 g/mol. Its IUPAC name is N-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]-4-methoxybutanamide.

Molecular Properties

Compound NameN-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]-4-methoxybutanamide
PubChem CID76852014
Molecular FormulaC14H23N4O4+
Molecular Weight311.36 g/mol
Exact Mass311.17
IUPAC NameN-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]-4-methoxybutanamide
SMILESCOCCCC(=O)/N=C1\C(=O)N(C)C(=O)[N+](CC(C)C)=C1N
InChIInChI=1S/C14H22N4O4/c1-9(2)8-18-12(15)11(13(20)17(3)14(18)21)16-10(19)6-5-7-22-4/h9,15H,5-8H2,1-4H3/p+1/b16-11-
InChIKeyLPYZLXDBRJJSDH-WJDWOHSUSA-O
XLogP-0.00
TPSA105.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]-4-methoxybutanamide?
The IUPAC name of N-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]-4-methoxybutanamide (CID 76852014) is N-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]-4-methoxybutanamide.
What is the SMILES notation for N-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]-4-methoxybutanamide?
The canonical SMILES for N-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]-4-methoxybutanamide is COCCCC(=O)/N=C1\C(=O)N(C)C(=O)[N+](CC(C)C)=C1N.
What is the InChIKey of N-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]-4-methoxybutanamide?
The InChIKey is LPYZLXDBRJJSDH-WJDWOHSUSA-O. The full InChI is InChI=1S/C14H22N4O4/c1-9(2)8-18-12(15)11(13(20)17(3)14(18)21)16-10(19)6-5-7-22-4/h9,15H,5-8H2,1-4H3/p+1/b16-11-.
What are the key properties of N-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]-4-methoxybutanamide?
N-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]-4-methoxybutanamide has a molecular weight of 311.36 g/mol, XLogP of -0.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-1-methyl-3-(2-methylpropyl)-2,6-dioxopyrimidin-3-ium-5-ylidene]-4-methoxybutanamide is sourced from PubChem (CID 76852014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).