2-chloro-1-[2-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone

C19H30BClN4O3 — CID 71647503

IUPAC2-chloro-1-[2-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone
SMILESCN(CC1CCCCN1C(=O)CCl)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C19H30BClN4O3/c1-18(2)19(3,4)28-20(27-18)14-11-22-17(23-12-14)24(5)13-15-8-6-7-9-25(15)16(26)10-21/h11-12,15H,6-10,13H2,1-5H3
InChIKeyBMHHFIIRSVOXCU-UHFFFAOYSA-N
MW408.74 g/mol
LogP1.83
Rot. Bonds5

About 2-chloro-1-[2-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone

2-chloro-1-[2-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone (PubChem CID 71647503) has the molecular formula C19H30BClN4O3 and a molecular weight of 408.74 g/mol. Its IUPAC name is 2-chloro-1-[2-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone
PubChem CID71647503
Molecular FormulaC19H30BClN4O3
Molecular Weight408.74 g/mol
Exact Mass408.21
IUPAC Name2-chloro-1-[2-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone
SMILESCN(CC1CCCCN1C(=O)CCl)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C19H30BClN4O3/c1-18(2)19(3,4)28-20(27-18)14-11-22-17(23-12-14)24(5)13-15-8-6-7-9-25(15)16(26)10-21/h11-12,15H,6-10,13H2,1-5H3
InChIKeyBMHHFIIRSVOXCU-UHFFFAOYSA-N
XLogP1.83
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.74
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[4-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone
CID 71633842
tert-butyl 2-[[cyclopropyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 71631304
2-chloro-N-[[(2S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]acetamide
CID 99867461
tert-butyl N-[1-oxo-1-[2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate
CID 71632894
tert-butyl N-[(2S)-1-oxo-1-[(2S)-2-[[propan-2-yl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]propan-2-yl]carbamate
CID 129460758
2-chloro-N-cyclopropyl-N-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]acetamide
CID 71633814
1-[(2S)-2-[2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylethyl]piperidin-1-yl]ethanone
CID 99884352
2-chloro-1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]sulfanylpiperidin-1-yl]ethanone
CID 71634131
N-[[(3R)-1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 99867918
N-[[1-(2-aminoethyl)piperidin-3-yl]methyl]-N-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 71647655
(2S)-2,3-dihydroxy-1-[(2R)-2-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]oxymethyl]piperidin-1-yl]propan-1-one
CID 99867655
2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methylamino]ethanol
CID 71633905

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[2-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone (CID 71647503) is 2-chloro-1-[2-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone is CN(CC1CCCCN1C(=O)CCl)c1ncc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 2-chloro-1-[2-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone?
The InChIKey is BMHHFIIRSVOXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BClN4O3/c1-18(2)19(3,4)28-20(27-18)14-11-22-17(23-12-14)24(5)13-15-8-6-7-9-25(15)16(26)10-21/h11-12,15H,6-10,13H2,1-5H3.
What are the key properties of 2-chloro-1-[2-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone?
2-chloro-1-[2-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone has a molecular weight of 408.74 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-[[methyl-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 71647503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).