2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid

C12H17BN2O4 — CID 75487166

IUPAC2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid
SMILESCc1ncc(B2OC(C)(C)C(C)(C)O2)c(C(=O)O)n1
InChIInChI=1S/C12H17BN2O4/c1-7-14-6-8(9(15-7)10(16)17)13-18-11(2,3)12(4,5)19-13/h6H,1-5H3,(H,16,17)
InChIKeyNEHDYHPGJGJBNR-UHFFFAOYSA-N
MW264.09 g/mol
LogP0.78
Rot. Bonds2

About 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid

2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid (PubChem CID 75487166) has the molecular formula C12H17BN2O4 and a molecular weight of 264.09 g/mol. Its IUPAC name is 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid
PubChem CID75487166
Molecular FormulaC12H17BN2O4
Molecular Weight264.09 g/mol
Exact Mass264.13
IUPAC Name2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid
SMILESCc1ncc(B2OC(C)(C)C(C)(C)O2)c(C(=O)O)n1
InChIInChI=1S/C12H17BN2O4/c1-7-14-6-8(9(15-7)10(16)17)13-18-11(2,3)12(4,5)19-13/h6H,1-5H3,(H,16,17)
InChIKeyNEHDYHPGJGJBNR-UHFFFAOYSA-N
XLogP0.78
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.09
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]carbamic acid
CID 151401454
N-[4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide
CID 76850024
N,N-ditert-butyl-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-2-carboxamide
CID 66667616
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylic acid
CID 75486722
methyl 4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 67977255
2,4-dimethylpyrimidine-5-carboxylic acid
CID 6487595
1-[2-methoxy-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]ethanone
CID 167733359
5-methyl-[1,2]oxazolo[4,5-d]pyrimidine-3-carboxylic acid
CID 82373194
3-methyl-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridine-2-carboxylic acid
CID 74888533
4-methyl-2-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 118798034
2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-4-carbaldehyde
CID 75487332
4-methyl-2-propan-2-yloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 134714886

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid (CID 75487166) is 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid is Cc1ncc(B2OC(C)(C)C(C)(C)O2)c(C(=O)O)n1.
What is the InChIKey of 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid?
The InChIKey is NEHDYHPGJGJBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BN2O4/c1-7-14-6-8(9(15-7)10(16)17)13-18-11(2,3)12(4,5)19-13/h6H,1-5H3,(H,16,17).
What are the key properties of 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid?
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid has a molecular weight of 264.09 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 75487166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).