2,5,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione

C25H31N2O2+ — CID 122595107

IUPAC2,5,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione
SMILESCC1=[N+](c2c(C)cc(C)cc2C)C(=O)C(C)(C)C(=O)N1c1c(C)cc(C)cc1C
InChIInChI=1S/C25H31N2O2/c1-14-10-16(3)21(17(4)11-14)26-20(7)27(24(29)25(8,9)23(26)28)22-18(5)12-15(2)13-19(22)6/h10-13H,1-9H3/q+1
InChIKeySHLNXMXXPILXGY-UHFFFAOYSA-N
MW391.54 g/mol
LogP5.20
Rot. Bonds2

About 2,5,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione

2,5,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione (PubChem CID 122595107) has the molecular formula C25H31N2O2+ and a molecular weight of 391.54 g/mol. Its IUPAC name is 2,5,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione.

Molecular Properties

Compound Name2,5,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione
PubChem CID122595107
Molecular FormulaC25H31N2O2+
Molecular Weight391.54 g/mol
Exact Mass391.24
IUPAC Name2,5,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione
SMILESCC1=[N+](c2c(C)cc(C)cc2C)C(=O)C(C)(C)C(=O)N1c1c(C)cc(C)cc1C
InChIInChI=1S/C25H31N2O2/c1-14-10-16(3)21(17(4)11-14)26-20(7)27(24(29)25(8,9)23(26)28)22-18(5)12-15(2)13-19(22)6/h10-13H,1-9H3/q+1
InChIKeySHLNXMXXPILXGY-UHFFFAOYSA-N
XLogP5.20
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione?
The IUPAC name of 2,5,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione (CID 122595107) is 2,5,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione.
What is the SMILES notation for 2,5,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione?
The canonical SMILES for 2,5,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione is CC1=[N+](c2c(C)cc(C)cc2C)C(=O)C(C)(C)C(=O)N1c1c(C)cc(C)cc1C.
What is the InChIKey of 2,5,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione?
The InChIKey is SHLNXMXXPILXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N2O2/c1-14-10-16(3)21(17(4)11-14)26-20(7)27(24(29)25(8,9)23(26)28)22-18(5)12-15(2)13-19(22)6/h10-13H,1-9H3/q+1.
What are the key properties of 2,5,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione?
2,5,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione has a molecular weight of 391.54 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione is sourced from PubChem (CID 122595107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).