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

C25H32ClN3O6 — CID 171665948

IUPAC5-[(2-chlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium
SMILESC1COCC[NH2+]1.Cn1c([O-])c(C(C2=C(O)CC(C)(C)CC2=O)c2ccccc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C21H23ClN2O5.C4H9NO/c1-21(2)9-13(25)16(14(26)10-21)15(11-7-5-6-8-12(11)22)17-18(27)23(3)20(29)24(4)19(17)28;1-3-6-4-2-5-1/h5-8,15,25,27H,9-10H2,1-4H3;5H,1-4H2
InChIKeyYNTNIPJSGZFIAL-UHFFFAOYSA-N
MW506.00 g/mol
LogP0.72
Rot. Bonds3

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

5-[(2-chlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium (PubChem CID 171665948) has the molecular formula C25H32ClN3O6 and a molecular weight of 506.00 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium.

Molecular Properties

Compound Name5-[(2-chlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium
PubChem CID171665948
Molecular FormulaC25H32ClN3O6
Molecular Weight506.00 g/mol
Exact Mass505.20
IUPAC Name5-[(2-chlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium
SMILESC1COCC[NH2+]1.Cn1c([O-])c(C(C2=C(O)CC(C)(C)CC2=O)c2ccccc2Cl)c(=O)n(C)c1=O
InChIInChI=1S/C21H23ClN2O5.C4H9NO/c1-21(2)9-13(25)16(14(26)10-21)15(11-7-5-6-8-12(11)22)17-18(27)23(3)20(29)24(4)19(17)28;1-3-6-4-2-5-1/h5-8,15,25,27H,9-10H2,1-4H3;5H,1-4H2
InChIKeyYNTNIPJSGZFIAL-UHFFFAOYSA-N
XLogP0.72
TPSA130.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.00
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium?
The IUPAC name of 5-[(2-chlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium (CID 171665948) is 5-[(2-chlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium.
What is the SMILES notation for 5-[(2-chlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium?
The canonical SMILES for 5-[(2-chlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium is C1COCC[NH2+]1.Cn1c([O-])c(C(C2=C(O)CC(C)(C)CC2=O)c2ccccc2Cl)c(=O)n(C)c1=O.
What is the InChIKey of 5-[(2-chlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium?
The InChIKey is YNTNIPJSGZFIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5.C4H9NO/c1-21(2)9-13(25)16(14(26)10-21)15(11-7-5-6-8-12(11)22)17-18(27)23(3)20(29)24(4)19(17)28;1-3-6-4-2-5-1/h5-8,15,25,27H,9-10H2,1-4H3;5H,1-4H2.
What are the key properties of 5-[(2-chlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium?
5-[(2-chlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium has a molecular weight of 506.00 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methyl]-1,3-dimethyl-2,6-dioxopyrimidin-4-olate;morpholin-4-ium is sourced from PubChem (CID 171665948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).