4-amino-1-[5-(4-ethyl-5-methyl-3-oxohexyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(Z)-4-(oxomethylidene)hex-2-enoic acid

C25H38N3O6+ — CID 176544073

IUPAC4-amino-1-[5-(4-ethyl-5-methyl-3-oxohexyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(Z)-4-(oxomethylidene)hex-2-enoic acid
SMILESCCC(=C=O)/C=C\C(=O)O.CCC(C(=O)CCC1CCC([N+]2(C)C=CC(N)=NC2=O)O1)C(C)C
InChIInChI=1S/C18H29N3O3.C7H8O3/c1-5-14(12(2)3)15(22)8-6-13-7-9-17(24-13)21(4)11-10-16(19)20-18(21)23;1-2-6(5-8)3-4-7(9)10/h10-14,17H,5-9H2,1-4H3,(H-,19,20,23);3-4H,2H2,1H3,(H,9,10)/p+1/b;4-3-
InChIKeyYLPYFROAJCZDMF-QGAMPUOQSA-O
MW476.59 g/mol
LogP3.77
Rot. Bonds10

About 4-amino-1-[5-(4-ethyl-5-methyl-3-oxohexyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(Z)-4-(oxomethylidene)hex-2-enoic acid

4-amino-1-[5-(4-ethyl-5-methyl-3-oxohexyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(Z)-4-(oxomethylidene)hex-2-enoic acid (PubChem CID 176544073) has the molecular formula C25H38N3O6+ and a molecular weight of 476.59 g/mol. Its IUPAC name is 4-amino-1-[5-(4-ethyl-5-methyl-3-oxohexyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(Z)-4-(oxomethylidene)hex-2-enoic acid.

Molecular Properties

Compound Name4-amino-1-[5-(4-ethyl-5-methyl-3-oxohexyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(Z)-4-(oxomethylidene)hex-2-enoic acid
PubChem CID176544073
Molecular FormulaC25H38N3O6+
Molecular Weight476.59 g/mol
Exact Mass476.28
IUPAC Name4-amino-1-[5-(4-ethyl-5-methyl-3-oxohexyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(Z)-4-(oxomethylidene)hex-2-enoic acid
SMILESCCC(=C=O)/C=C\C(=O)O.CCC(C(=O)CCC1CCC([N+]2(C)C=CC(N)=NC2=O)O1)C(C)C
InChIInChI=1S/C18H29N3O3.C7H8O3/c1-5-14(12(2)3)15(22)8-6-13-7-9-17(24-13)21(4)11-10-16(19)20-18(21)23;1-2-6(5-8)3-4-7(9)10/h10-14,17H,5-9H2,1-4H3,(H-,19,20,23);3-4H,2H2,1H3,(H,9,10)/p+1/b;4-3-
InChIKeyYLPYFROAJCZDMF-QGAMPUOQSA-O
XLogP3.77
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'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-(4-ethyl-5-methyl-3-oxohexyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(Z)-4-(oxomethylidene)hex-2-enoic acid?
The IUPAC name of 4-amino-1-[5-(4-ethyl-5-methyl-3-oxohexyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(Z)-4-(oxomethylidene)hex-2-enoic acid (CID 176544073) is 4-amino-1-[5-(4-ethyl-5-methyl-3-oxohexyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(Z)-4-(oxomethylidene)hex-2-enoic acid.
What is the SMILES notation for 4-amino-1-[5-(4-ethyl-5-methyl-3-oxohexyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(Z)-4-(oxomethylidene)hex-2-enoic acid?
The canonical SMILES for 4-amino-1-[5-(4-ethyl-5-methyl-3-oxohexyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(Z)-4-(oxomethylidene)hex-2-enoic acid is CCC(=C=O)/C=C\C(=O)O.CCC(C(=O)CCC1CCC([N+]2(C)C=CC(N)=NC2=O)O1)C(C)C.
What is the InChIKey of 4-amino-1-[5-(4-ethyl-5-methyl-3-oxohexyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(Z)-4-(oxomethylidene)hex-2-enoic acid?
The InChIKey is YLPYFROAJCZDMF-QGAMPUOQSA-O. The full InChI is InChI=1S/C18H29N3O3.C7H8O3/c1-5-14(12(2)3)15(22)8-6-13-7-9-17(24-13)21(4)11-10-16(19)20-18(21)23;1-2-6(5-8)3-4-7(9)10/h10-14,17H,5-9H2,1-4H3,(H-,19,20,23);3-4H,2H2,1H3,(H,9,10)/p+1/b;4-3-.
What are the key properties of 4-amino-1-[5-(4-ethyl-5-methyl-3-oxohexyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(Z)-4-(oxomethylidene)hex-2-enoic acid?
4-amino-1-[5-(4-ethyl-5-methyl-3-oxohexyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(Z)-4-(oxomethylidene)hex-2-enoic acid has a molecular weight of 476.59 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[5-(4-ethyl-5-methyl-3-oxohexyl)oxolan-2-yl]-1-methylpyrimidin-1-ium-2-one;(Z)-4-(oxomethylidene)hex-2-enoic acid is sourced from PubChem (CID 176544073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).