2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methylamino]ethanol

C18H31BN4O3 — CID 71633905

IUPAC2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methylamino]ethanol
SMILESCC1(C)OB(c2cnc(N3CCCCC3CNCCO)nc2)OC1(C)C
InChIInChI=1S/C18H31BN4O3/c1-17(2)18(3,4)26-19(25-17)14-11-21-16(22-12-14)23-9-6-5-7-15(23)13-20-8-10-24/h11-12,15,20,24H,5-10,13H2,1-4H3
InChIKeyREWSBUUVPHXKKV-UHFFFAOYSA-N
MW362.28 g/mol
LogP0.72
Rot. Bonds6

About 2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methylamino]ethanol

2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methylamino]ethanol (PubChem CID 71633905) has the molecular formula C18H31BN4O3 and a molecular weight of 362.28 g/mol. Its IUPAC name is 2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methylamino]ethanol
PubChem CID71633905
Molecular FormulaC18H31BN4O3
Molecular Weight362.28 g/mol
Exact Mass362.25
IUPAC Name2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methylamino]ethanol
SMILESCC1(C)OB(c2cnc(N3CCCCC3CNCCO)nc2)OC1(C)C
InChIInChI=1S/C18H31BN4O3/c1-17(2)18(3,4)26-19(25-17)14-11-21-16(22-12-14)23-9-6-5-7-15(23)13-20-8-10-24/h11-12,15,20,24H,5-10,13H2,1-4H3
InChIKeyREWSBUUVPHXKKV-UHFFFAOYSA-N
XLogP0.72
TPSA79.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
(2S)-2,3-dihydroxy-N-[[(2R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methyl]propanamide
CID 99935112
2-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]ethanol
CID 99867449
2-[(2R)-2-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol
CID 99867609
2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]amino]ethanol
CID 71633865
N'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]ethane-1,2-diamine
CID 99867447
N'-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]ethane-1,2-diamine
CID 99867431
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-(4-fluoropiperidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 75201253
2-chloro-N-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide
CID 71633892
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
2-chloro-N-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide
CID 99867445

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methylamino]ethanol?
The IUPAC name of 2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methylamino]ethanol (CID 71633905) is 2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methylamino]ethanol.
What is the SMILES notation for 2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methylamino]ethanol?
The canonical SMILES for 2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methylamino]ethanol is CC1(C)OB(c2cnc(N3CCCCC3CNCCO)nc2)OC1(C)C.
What is the InChIKey of 2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methylamino]ethanol?
The InChIKey is REWSBUUVPHXKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BN4O3/c1-17(2)18(3,4)26-19(25-17)14-11-21-16(22-12-14)23-9-6-5-7-15(23)13-20-8-10-24/h11-12,15,20,24H,5-10,13H2,1-4H3.
What are the key properties of 2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methylamino]ethanol?
2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methylamino]ethanol has a molecular weight of 362.28 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-2-yl]methylamino]ethanol is sourced from PubChem (CID 71633905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).