5-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium

C24H29N3O7 — CID 163201143

IUPAC5-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium
SMILESC1COCC[NH2+]1.Cc1ccc(C(c2c(O)cc(C)oc2=O)c2c([O-])n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C20H20N2O6.C4H9NO/c1-10-5-7-12(8-6-10)14(15-13(23)9-11(2)28-19(15)26)16-17(24)21(3)20(27)22(4)18(16)25;1-3-6-4-2-5-1/h5-9,14,23-24H,1-4H3;5H,1-4H2
InChIKeyXGXXDQUHFCAOSE-UHFFFAOYSA-N
MW471.51 g/mol
LogP-0.81
Rot. Bonds3

About 5-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium

5-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium (PubChem CID 163201143) has the molecular formula C24H29N3O7 and a molecular weight of 471.51 g/mol. Its IUPAC name is 5-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium.

Molecular Properties

Compound Name5-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium
PubChem CID163201143
Molecular FormulaC24H29N3O7
Molecular Weight471.51 g/mol
Exact Mass471.20
IUPAC Name5-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium
SMILESC1COCC[NH2+]1.Cc1ccc(C(c2c(O)cc(C)oc2=O)c2c([O-])n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C20H20N2O6.C4H9NO/c1-10-5-7-12(8-6-10)14(15-13(23)9-11(2)28-19(15)26)16-17(24)21(3)20(27)22(4)18(16)25;1-3-6-4-2-5-1/h5-9,14,23-24H,1-4H3;5H,1-4H2
InChIKeyXGXXDQUHFCAOSE-UHFFFAOYSA-N
XLogP-0.81
TPSA143.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium?
The IUPAC name of 5-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium (CID 163201143) is 5-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium.
What is the SMILES notation for 5-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium?
The canonical SMILES for 5-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium is C1COCC[NH2+]1.Cc1ccc(C(c2c(O)cc(C)oc2=O)c2c([O-])n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of 5-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium?
The InChIKey is XGXXDQUHFCAOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6.C4H9NO/c1-10-5-7-12(8-6-10)14(15-13(23)9-11(2)28-19(15)26)16-17(24)21(3)20(27)22(4)18(16)25;1-3-6-4-2-5-1/h5-9,14,23-24H,1-4H3;5H,1-4H2.
What are the key properties of 5-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium?
5-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium has a molecular weight of 471.51 g/mol, XLogP of -0.81, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-6-methyl-2-oxopyran-3-yl)-(4-methylphenyl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium is sourced from PubChem (CID 163201143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).