1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimidin-1-ium-2,4-dione

C12H20BN2O4+ — CID 73257645

IUPAC1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimidin-1-ium-2,4-dione
SMILESCN1C(=O)C(B2OC(C)(C)C(C)(C)O2)C=[N+](C)C1=O
InChIInChI=1S/C12H20BN2O4/c1-11(2)12(3,4)19-13(18-11)8-7-14(5)10(17)15(6)9(8)16/h7-8H,1-6H3/q+1
InChIKeyVIZOWTJMGZKEIM-UHFFFAOYSA-N
MW267.11 g/mol
LogP0.75
Rot. Bonds1

About 1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimidin-1-ium-2,4-dione

1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimidin-1-ium-2,4-dione (PubChem CID 73257645) has the molecular formula C12H20BN2O4+ and a molecular weight of 267.11 g/mol. Its IUPAC name is 1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimidin-1-ium-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimidin-1-ium-2,4-dione
PubChem CID73257645
Molecular FormulaC12H20BN2O4+
Molecular Weight267.11 g/mol
Exact Mass267.15
IUPAC Name1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimidin-1-ium-2,4-dione
SMILESCN1C(=O)C(B2OC(C)(C)C(C)(C)O2)C=[N+](C)C1=O
InChIInChI=1S/C12H20BN2O4/c1-11(2)12(3,4)19-13(18-11)8-7-14(5)10(17)15(6)9(8)16/h7-8H,1-6H3/q+1
InChIKeyVIZOWTJMGZKEIM-UHFFFAOYSA-N
XLogP0.75
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.11
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-5-(4-methylpiperazin-1-yl)sulfonyl-5H-pyrimidin-1-ium-2,4-dione
CID 78459516
(3aR,4R,7R,7aR)-2,4,7-trimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 99804025
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolidine
CID 168837814
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-isoquinolin-1-one
CID 171035254
(2,3,5-trimethylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate
CID 78459641
1,4-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 177399497
(5-methyl-2-propan-2-ylphenyl) 1,3-dimethyl-2,4-dioxo-5H-pyrimidin-1-ium-5-sulfonate
CID 78459643
1,8,11-trimethyl-14-oxa-11-azatetracyclo[6.5.1.02,7.09,13]tetradeca-2,4,6-triene-10,12-dione
CID 101132123
5,5-dihydroxy-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1201402
4,4,5,5-tetramethyl-2-[3-(trifluoromethyl)cyclobutyl]-1,3,2-dioxaborolane
CID 135392987
(5S,6R)-5,6-dihydroxy-1,3,5-trimethyl-1,3-diazinane-2,4-dione
CID 102238626
1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]ethanone
CID 91667918

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimidin-1-ium-2,4-dione?
The IUPAC name of 1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimidin-1-ium-2,4-dione (CID 73257645) is 1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimidin-1-ium-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimidin-1-ium-2,4-dione?
The canonical SMILES for 1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimidin-1-ium-2,4-dione is CN1C(=O)C(B2OC(C)(C)C(C)(C)O2)C=[N+](C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimidin-1-ium-2,4-dione?
The InChIKey is VIZOWTJMGZKEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BN2O4/c1-11(2)12(3,4)19-13(18-11)8-7-14(5)10(17)15(6)9(8)16/h7-8H,1-6H3/q+1.
What are the key properties of 1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimidin-1-ium-2,4-dione?
1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimidin-1-ium-2,4-dione has a molecular weight of 267.11 g/mol, XLogP of 0.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5H-pyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 73257645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).