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

C24H28ClN2O2+ — CID 139183610

IUPAC2-chloro-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione
SMILESCc1cc(C)c(N2C(=O)C(C)(C)C(=O)[N+](c3c(C)cc(C)cc3C)=C2Cl)c(C)c1
InChIInChI=1S/C24H28ClN2O2/c1-13-9-15(3)19(16(4)10-13)26-21(28)24(7,8)22(29)27(23(26)25)20-17(5)11-14(2)12-18(20)6/h9-12H,1-8H3/q+1
InChIKeyLECSBFGVOGTXGI-UHFFFAOYSA-N
MW411.95 g/mol
LogP5.38
Rot. Bonds2

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

2-chloro-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione (PubChem CID 139183610) has the molecular formula C24H28ClN2O2+ and a molecular weight of 411.95 g/mol. Its IUPAC name is 2-chloro-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione.

Molecular Properties

Compound Name2-chloro-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione
PubChem CID139183610
Molecular FormulaC24H28ClN2O2+
Molecular Weight411.95 g/mol
Exact Mass411.18
IUPAC Name2-chloro-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione
SMILESCc1cc(C)c(N2C(=O)C(C)(C)C(=O)[N+](c3c(C)cc(C)cc3C)=C2Cl)c(C)c1
InChIInChI=1S/C24H28ClN2O2/c1-13-9-15(3)19(16(4)10-13)26-21(28)24(7,8)22(29)27(23(26)25)20-17(5)11-14(2)12-18(20)6/h9-12H,1-8H3/q+1
InChIKeyLECSBFGVOGTXGI-UHFFFAOYSA-N
XLogP5.38
TPSA40.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.95
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', '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-chloro-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione?
The IUPAC name of 2-chloro-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione (CID 139183610) is 2-chloro-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione.
What is the SMILES notation for 2-chloro-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione?
The canonical SMILES for 2-chloro-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione is Cc1cc(C)c(N2C(=O)C(C)(C)C(=O)[N+](c3c(C)cc(C)cc3C)=C2Cl)c(C)c1.
What is the InChIKey of 2-chloro-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione?
The InChIKey is LECSBFGVOGTXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN2O2/c1-13-9-15(3)19(16(4)10-13)26-21(28)24(7,8)22(29)27(23(26)25)20-17(5)11-14(2)12-18(20)6/h9-12H,1-8H3/q+1.
What are the key properties of 2-chloro-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione?
2-chloro-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione has a molecular weight of 411.95 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)pyrimidin-1-ium-4,6-dione is sourced from PubChem (CID 139183610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).