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

C18H31BN4O3 — CID 99867609

IUPAC2-[(2R)-2-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol
SMILESCC1(C)OB(c2cnc(NC[C@H]3CCCCN3CCO)nc2)OC1(C)C
InChIInChI=1S/C18H31BN4O3/c1-17(2)18(3,4)26-19(25-17)14-11-20-16(21-12-14)22-13-15-7-5-6-8-23(15)9-10-24/h11-12,15,24H,5-10,13H2,1-4H3,(H,20,21,22)/t15-/m1/s1
InChIKeyKCBHMODQVHICJF-OAHLLOKOSA-N
MW362.28 g/mol
LogP1.03
Rot. Bonds6

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

2-[(2R)-2-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol (PubChem CID 99867609) has the molecular formula C18H31BN4O3 and a molecular weight of 362.28 g/mol. Its IUPAC name is 2-[(2R)-2-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol.

Molecular Properties

Compound Name2-[(2R)-2-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol
PubChem CID99867609
Molecular FormulaC18H31BN4O3
Molecular Weight362.28 g/mol
Exact Mass362.25
IUPAC Name2-[(2R)-2-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol
SMILESCC1(C)OB(c2cnc(NC[C@H]3CCCCN3CCO)nc2)OC1(C)C
InChIInChI=1S/C18H31BN4O3/c1-17(2)18(3,4)26-19(25-17)14-11-20-16(21-12-14)22-13-15-7-5-6-8-23(15)9-10-24/h11-12,15,24H,5-10,13H2,1-4H3,(H,20,21,22)/t15-/m1/s1
InChIKeyKCBHMODQVHICJF-OAHLLOKOSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2R)-2-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol?
The IUPAC name of 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) is 2-[(2R)-2-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[(2R)-2-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[(2R)-2-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol is CC1(C)OB(c2cnc(NC[C@H]3CCCCN3CCO)nc2)OC1(C)C.
What is the InChIKey of 2-[(2R)-2-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol?
The InChIKey is KCBHMODQVHICJF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H31BN4O3/c1-17(2)18(3,4)26-19(25-17)14-11-20-16(21-12-14)22-13-15-7-5-6-8-23(15)9-10-24/h11-12,15,24H,5-10,13H2,1-4H3,(H,20,21,22)/t15-/m1/s1.
What are the key properties of 2-[(2R)-2-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol?
2-[(2R)-2-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol has a molecular weight of 362.28 g/mol, XLogP of 1.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanol is sourced from PubChem (CID 99867609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).