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

C18H28BClN4O3 — CID 99867445

IUPAC2-chloro-N-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide
SMILESCC1(C)OB(c2cnc(N3CCC[C@@H](CNC(=O)CCl)C3)nc2)OC1(C)C
InChIInChI=1S/C18H28BClN4O3/c1-17(2)18(3,4)27-19(26-17)14-10-22-16(23-11-14)24-7-5-6-13(12-24)9-21-15(25)8-20/h10-11,13H,5-9,12H2,1-4H3,(H,21,25)/t13-/m0/s1
InChIKeyMWSFOBCKBFALBG-ZDUSSCGKSA-N
MW394.71 g/mol
LogP1.35
Rot. Bonds5

About 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

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 (PubChem CID 99867445) has the molecular formula C18H28BClN4O3 and a molecular weight of 394.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-chloro-N-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide
PubChem CID99867445
Molecular FormulaC18H28BClN4O3
Molecular Weight394.71 g/mol
Exact Mass394.19
IUPAC Name2-chloro-N-[[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methyl]acetamide
SMILESCC1(C)OB(c2cnc(N3CCC[C@@H](CNC(=O)CCl)C3)nc2)OC1(C)C
InChIInChI=1S/C18H28BClN4O3/c1-17(2)18(3,4)27-19(26-17)14-10-22-16(23-11-14)24-7-5-6-13(12-24)9-21-15(25)8-20/h10-11,13H,5-9,12H2,1-4H3,(H,21,25)/t13-/m0/s1
InChIKeyMWSFOBCKBFALBG-ZDUSSCGKSA-N
XLogP1.35
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.71
LogP ≤ 51.35
H-Bond Donors ≤ 51
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-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-N-[(3S)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]acetamide
CID 99867438
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
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
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-[[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]methyl]carbamate
CID 99884489
tert-butyl N-[1-oxo-1-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]methylamino]propan-2-yl]carbamate
CID 71633586
2-chloro-1-[(3R)-3-[[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]ethanone
CID 99867615
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
(2S)-2,3-dihydroxy-N-[(3R)-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperidin-3-yl]propanamide
CID 99935103
2-[[1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]pyrrolidin-3-yl]amino]ethanol
CID 71633865
tert-butyl N-[[1-(5-chloropyrimidin-2-yl)piperidin-3-yl]methyl]carbamate
CID 71632288

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(c2cnc(N3CCC[C@@H](CNC(=O)CCl)C3)nc2)OC1(C)C.
What is the InChIKey of 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?
The InChIKey is MWSFOBCKBFALBG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H28BClN4O3/c1-17(2)18(3,4)27-19(26-17)14-10-22-16(23-11-14)24-7-5-6-13(12-24)9-21-15(25)8-20/h10-11,13H,5-9,12H2,1-4H3,(H,21,25)/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 394.71 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 99867445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).