(4-methylpyrimidin-5-yl)-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]piperidin-1-yl]methanone

C18H28BN3O3 — CID 154870652

IUPAC(4-methylpyrimidin-5-yl)-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]piperidin-1-yl]methanone
SMILESCc1ncncc1C(=O)N1CCCC(CB2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C18H28BN3O3/c1-13-15(10-20-12-21-13)16(23)22-8-6-7-14(11-22)9-19-24-17(2,3)18(4,5)25-19/h10,12,14H,6-9,11H2,1-5H3
InChIKeyVSKWFCVSSYLIKK-UHFFFAOYSA-N
MW345.25 g/mol
LogP2.73
Rot. Bonds3

About (4-methylpyrimidin-5-yl)-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]piperidin-1-yl]methanone

(4-methylpyrimidin-5-yl)-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]piperidin-1-yl]methanone (PubChem CID 154870652) has the molecular formula C18H28BN3O3 and a molecular weight of 345.25 g/mol. Its IUPAC name is (4-methylpyrimidin-5-yl)-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylpyrimidin-5-yl)-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]piperidin-1-yl]methanone
PubChem CID154870652
Molecular FormulaC18H28BN3O3
Molecular Weight345.25 g/mol
Exact Mass345.22
IUPAC Name(4-methylpyrimidin-5-yl)-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]piperidin-1-yl]methanone
SMILESCc1ncncc1C(=O)N1CCCC(CB2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C18H28BN3O3/c1-13-15(10-20-12-21-13)16(23)22-8-6-7-14(11-22)9-19-24-17(2,3)18(4,5)25-19/h10,12,14H,6-9,11H2,1-5H3
InChIKeyVSKWFCVSSYLIKK-UHFFFAOYSA-N
XLogP2.73
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.25
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methylpyrimidin-5-yl)-[(3R)-3-(quinolin-3-ylmethyl)piperidin-1-yl]methanone
CID 124970815
[(3R)-3-[[6-(1-methylimidazol-2-yl)pyrimidin-4-yl]methyl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 124991197
[1-(4-methylpyrimidine-5-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70731143
[(3R)-3-(4-methylpyrazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 95382852
(4-methylpyrimidin-5-yl)-[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 124553964
[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 95737135
[3-[3-(2,3-dimethylimidazol-4-yl)pyrazin-2-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 110110840
3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97200974
2-cyclopentyl-1-(4-methylpyrimidin-5-yl)ethanone
CID 130871155
(4-methylpyrimidin-5-yl)-[(3R)-3-(6-morpholin-4-ylpyrimidin-4-yl)piperidin-1-yl]methanone
CID 95867216
[(3R)-3-(methylaminomethyl)piperidin-1-yl]-(4-propan-2-ylpyrimidin-5-yl)methanone
CID 125134277
1-(4-methylpyrimidine-5-carbonyl)piperidine-4-carboxylic acid
CID 110836281

Frequently Asked Questions

What is the IUPAC name of (4-methylpyrimidin-5-yl)-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]piperidin-1-yl]methanone?
The IUPAC name of (4-methylpyrimidin-5-yl)-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]piperidin-1-yl]methanone (CID 154870652) is (4-methylpyrimidin-5-yl)-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (4-methylpyrimidin-5-yl)-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for (4-methylpyrimidin-5-yl)-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]piperidin-1-yl]methanone is Cc1ncncc1C(=O)N1CCCC(CB2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of (4-methylpyrimidin-5-yl)-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]piperidin-1-yl]methanone?
The InChIKey is VSKWFCVSSYLIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BN3O3/c1-13-15(10-20-12-21-13)16(23)22-8-6-7-14(11-22)9-19-24-17(2,3)18(4,5)25-19/h10,12,14H,6-9,11H2,1-5H3.
What are the key properties of (4-methylpyrimidin-5-yl)-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]piperidin-1-yl]methanone?
(4-methylpyrimidin-5-yl)-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]piperidin-1-yl]methanone has a molecular weight of 345.25 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpyrimidin-5-yl)-[3-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 154870652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).