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

C23H26ClN3O7 — CID 163201145

IUPAC5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium
SMILESC1COCC[NH2+]1.Cc1cc(O)c(C(c2ccc(Cl)cc2)c2c([O-])n(C)c(=O)n(C)c2=O)c(=O)o1
InChIInChI=1S/C19H17ClN2O6.C4H9NO/c1-9-8-12(23)14(18(26)28-9)13(10-4-6-11(20)7-5-10)15-16(24)21(2)19(27)22(3)17(15)25;1-3-6-4-2-5-1/h4-8,13,23-24H,1-3H3;5H,1-4H2
InChIKeyHCMZRCYQIAMSTJ-UHFFFAOYSA-N
MW491.93 g/mol
LogP-0.46
Rot. Bonds3

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

5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium (PubChem CID 163201145) has the molecular formula C23H26ClN3O7 and a molecular weight of 491.93 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium.

Molecular Properties

Compound Name5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium
PubChem CID163201145
Molecular FormulaC23H26ClN3O7
Molecular Weight491.93 g/mol
Exact Mass491.15
IUPAC Name5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium
SMILESC1COCC[NH2+]1.Cc1cc(O)c(C(c2ccc(Cl)cc2)c2c([O-])n(C)c(=O)n(C)c2=O)c(=O)o1
InChIInChI=1S/C19H17ClN2O6.C4H9NO/c1-9-8-12(23)14(18(26)28-9)13(10-4-6-11(20)7-5-10)15-16(24)21(2)19(27)22(3)17(15)25;1-3-6-4-2-5-1/h4-8,13,23-24H,1-3H3;5H,1-4H2
InChIKeyHCMZRCYQIAMSTJ-UHFFFAOYSA-N
XLogP-0.46
TPSA143.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.93
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium?
The IUPAC name of 5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium (CID 163201145) is 5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium.
What is the SMILES notation for 5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium?
The canonical SMILES for 5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium is C1COCC[NH2+]1.Cc1cc(O)c(C(c2ccc(Cl)cc2)c2c([O-])n(C)c(=O)n(C)c2=O)c(=O)o1.
What is the InChIKey of 5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium?
The InChIKey is HCMZRCYQIAMSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O6.C4H9NO/c1-9-8-12(23)14(18(26)28-9)13(10-4-6-11(20)7-5-10)15-16(24)21(2)19(27)22(3)17(15)25;1-3-6-4-2-5-1/h4-8,13,23-24H,1-3H3;5H,1-4H2.
What are the key properties of 5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium?
5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium has a molecular weight of 491.93 g/mol, XLogP of -0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)-(4-hydroxy-6-methyl-2-oxopyran-3-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium is sourced from PubChem (CID 163201145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).