2-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-one

C12H19BN2O4 — CID 153465251

IUPAC2-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-one
SMILESCOc1nc(=O)c(B2OC(C)(C)C(C)(C)O2)cn1C
InChIInChI=1S/C12H19BN2O4/c1-11(2)12(3,4)19-13(18-11)8-7-15(5)10(17-6)14-9(8)16/h7H,1-6H3
InChIKeyPMBFSVDVSVHBAF-UHFFFAOYSA-N
MW266.11 g/mol
LogP0.09
Rot. Bonds2

About 2-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-one

2-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-one (PubChem CID 153465251) has the molecular formula C12H19BN2O4 and a molecular weight of 266.11 g/mol. Its IUPAC name is 2-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-one.

Molecular Properties

Compound Name2-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-one
PubChem CID153465251
Molecular FormulaC12H19BN2O4
Molecular Weight266.11 g/mol
Exact Mass266.14
IUPAC Name2-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-one
SMILESCOc1nc(=O)c(B2OC(C)(C)C(C)(C)O2)cn1C
InChIInChI=1S/C12H19BN2O4/c1-11(2)12(3,4)19-13(18-11)8-7-15(5)10(17-6)14-9(8)16/h7H,1-6H3
InChIKeyPMBFSVDVSVHBAF-UHFFFAOYSA-N
XLogP0.09
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.11
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-one?
The IUPAC name of 2-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-one (CID 153465251) is 2-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-one.
What is the SMILES notation for 2-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-one?
The canonical SMILES for 2-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-one is COc1nc(=O)c(B2OC(C)(C)C(C)(C)O2)cn1C.
What is the InChIKey of 2-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-one?
The InChIKey is PMBFSVDVSVHBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BN2O4/c1-11(2)12(3,4)19-13(18-11)8-7-15(5)10(17-6)14-9(8)16/h7H,1-6H3.
What are the key properties of 2-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-one?
2-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-one has a molecular weight of 266.11 g/mol, XLogP of 0.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-one is sourced from PubChem (CID 153465251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).