2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(4-methylphenyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate

C22H25N2O5- — CID 102125696

IUPAC2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(4-methylphenyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
SMILESCc1ccc(C(C2=C([O-])CC(C)(C)CC2=O)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H26N2O5/c1-12-6-8-13(9-7-12)16(17-14(25)10-22(2,3)11-15(17)26)18-19(27)23(4)21(29)24(5)20(18)28/h6-9,16,25,27H,10-11H2,1-5H3/p-1
InChIKeyYIEJQBMKSHEQIG-UHFFFAOYSA-M
MW397.45 g/mol
LogP1.23
Rot. Bonds3

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

2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(4-methylphenyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate (PubChem CID 102125696) has the molecular formula C22H25N2O5- and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(4-methylphenyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate.

Molecular Properties

Compound Name2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(4-methylphenyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
PubChem CID102125696
Molecular FormulaC22H25N2O5-
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(4-methylphenyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate
SMILESCc1ccc(C(C2=C([O-])CC(C)(C)CC2=O)c2c(O)n(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C22H26N2O5/c1-12-6-8-13(9-7-12)16(17-14(25)10-22(2,3)11-15(17)26)18-19(27)23(4)21(29)24(5)20(18)28/h6-9,16,25,27H,10-11H2,1-5H3/p-1
InChIKeyYIEJQBMKSHEQIG-UHFFFAOYSA-M
XLogP1.23
TPSA104.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(4-methylphenyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
The IUPAC name of 2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(4-methylphenyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate (CID 102125696) is 2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(4-methylphenyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate.
What is the SMILES notation for 2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(4-methylphenyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
The canonical SMILES for 2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(4-methylphenyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate is Cc1ccc(C(C2=C([O-])CC(C)(C)CC2=O)c2c(O)n(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of 2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(4-methylphenyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
The InChIKey is YIEJQBMKSHEQIG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H26N2O5/c1-12-6-8-13(9-7-12)16(17-14(25)10-22(2,3)11-15(17)26)18-19(27)23(4)21(29)24(5)20(18)28/h6-9,16,25,27H,10-11H2,1-5H3/p-1.
What are the key properties of 2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(4-methylphenyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate?
2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(4-methylphenyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate has a molecular weight of 397.45 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(4-methylphenyl)methyl]-5,5-dimethyl-3-oxocyclohexen-1-olate is sourced from PubChem (CID 102125696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).