4-amino-1-[5-(3-cyclobutyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(2Z)-4-methylpenta-2,4-dienoic acid

C22H32N3O5+ — CID 168936712

IUPAC4-amino-1-[5-(3-cyclobutyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(2Z)-4-methylpenta-2,4-dienoic acid
SMILESC=C(C)/C=C\C(=O)O.C[N+]1(C2CCC(CCC(=O)C3CCC3)O2)C=CC(N)=NC1=O
InChIInChI=1S/C16H23N3O3.C6H8O2/c1-19(10-9-14(17)18-16(19)21)15-8-6-12(22-15)5-7-13(20)11-3-2-4-11;1-5(2)3-4-6(7)8/h9-12,15H,2-8H2,1H3,(H-,17,18,21);3-4H,1H2,2H3,(H,7,8)/p+1/b;4-3-
InChIKeyTXXIEVMSROQBNY-QGAMPUOQSA-O
MW418.51 g/mol
LogP3.30
Rot. Bonds7

About 4-amino-1-[5-(3-cyclobutyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(2Z)-4-methylpenta-2,4-dienoic acid

4-amino-1-[5-(3-cyclobutyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(2Z)-4-methylpenta-2,4-dienoic acid (PubChem CID 168936712) has the molecular formula C22H32N3O5+ and a molecular weight of 418.51 g/mol. Its IUPAC name is 4-amino-1-[5-(3-cyclobutyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(2Z)-4-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name4-amino-1-[5-(3-cyclobutyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(2Z)-4-methylpenta-2,4-dienoic acid
PubChem CID168936712
Molecular FormulaC22H32N3O5+
Molecular Weight418.51 g/mol
Exact Mass418.23
IUPAC Name4-amino-1-[5-(3-cyclobutyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(2Z)-4-methylpenta-2,4-dienoic acid
SMILESC=C(C)/C=C\C(=O)O.C[N+]1(C2CCC(CCC(=O)C3CCC3)O2)C=CC(N)=NC1=O
InChIInChI=1S/C16H23N3O3.C6H8O2/c1-19(10-9-14(17)18-16(19)21)15-8-6-12(22-15)5-7-13(20)11-3-2-4-11;1-5(2)3-4-6(7)8/h9-12,15H,2-8H2,1H3,(H-,17,18,21);3-4H,1H2,2H3,(H,7,8)/p+1/b;4-3-
InChIKeyTXXIEVMSROQBNY-QGAMPUOQSA-O
XLogP3.30
TPSA119.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[5-(3-cyclobutyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(2Z)-4-methylpenta-2,4-dienoic acid?
The IUPAC name of 4-amino-1-[5-(3-cyclobutyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(2Z)-4-methylpenta-2,4-dienoic acid (CID 168936712) is 4-amino-1-[5-(3-cyclobutyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(2Z)-4-methylpenta-2,4-dienoic acid.
What is the SMILES notation for 4-amino-1-[5-(3-cyclobutyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(2Z)-4-methylpenta-2,4-dienoic acid?
The canonical SMILES for 4-amino-1-[5-(3-cyclobutyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(2Z)-4-methylpenta-2,4-dienoic acid is C=C(C)/C=C\C(=O)O.C[N+]1(C2CCC(CCC(=O)C3CCC3)O2)C=CC(N)=NC1=O.
What is the InChIKey of 4-amino-1-[5-(3-cyclobutyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(2Z)-4-methylpenta-2,4-dienoic acid?
The InChIKey is TXXIEVMSROQBNY-QGAMPUOQSA-O. The full InChI is InChI=1S/C16H23N3O3.C6H8O2/c1-19(10-9-14(17)18-16(19)21)15-8-6-12(22-15)5-7-13(20)11-3-2-4-11;1-5(2)3-4-6(7)8/h9-12,15H,2-8H2,1H3,(H-,17,18,21);3-4H,1H2,2H3,(H,7,8)/p+1/b;4-3-.
What are the key properties of 4-amino-1-[5-(3-cyclobutyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(2Z)-4-methylpenta-2,4-dienoic acid?
4-amino-1-[5-(3-cyclobutyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(2Z)-4-methylpenta-2,4-dienoic acid has a molecular weight of 418.51 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[5-(3-cyclobutyl-3-oxopropyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(2Z)-4-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 168936712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).