tert-butyl (2S)-2-[(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate

C18H21ClN4O3 — CID 22961821

IUPACtert-butyl (2S)-2-[(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1COc1cnc(Cl)c(-c2cncnc2)c1
InChIInChI=1S/C18H21ClN4O3/c1-18(2,3)26-17(24)23-5-4-13(23)10-25-14-6-15(16(19)22-9-14)12-7-20-11-21-8-12/h6-9,11,13H,4-5,10H2,1-3H3/t13-/m0/s1
InChIKeyPYTMUDAPRUMHKQ-ZDUSSCGKSA-N
MW376.84 g/mol
LogP3.58
Rot. Bonds4

About tert-butyl (2S)-2-[(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate

tert-butyl (2S)-2-[(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate (PubChem CID 22961821) has the molecular formula C18H21ClN4O3 and a molecular weight of 376.84 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
PubChem CID22961821
Molecular FormulaC18H21ClN4O3
Molecular Weight376.84 g/mol
Exact Mass376.13
IUPAC Nametert-butyl (2S)-2-[(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H]1COc1cnc(Cl)c(-c2cncnc2)c1
InChIInChI=1S/C18H21ClN4O3/c1-18(2,3)26-17(24)23-5-4-13(23)10-25-14-6-15(16(19)22-9-14)12-7-20-11-21-8-12/h6-9,11,13H,4-5,10H2,1-3H3/t13-/m0/s1
InChIKeyPYTMUDAPRUMHKQ-ZDUSSCGKSA-N
XLogP3.58
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 54220085
tert-butyl (2S)-2-[(5-chloro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10780459
tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 22961840
tert-butyl 2-[(5-bromo-6-chloro-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 18458747
tert-butyl (2S)-2-[(5-trimethylstannyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10574471
tert-butyl (2S)-2-[[5-[(1S,2R)-2-formylcyclopropyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371313
tert-butyl (2S)-2-[(5-ethynyl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 56595566
tert-butyl (2S)-2-[[5-(2-oxoethyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 59371356
tert-butyl (2S)-2-[[6-(fluoromethyl)-5-methyl-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 54040757
tert-butyl (2S)-2-[[5-(3-aminophenyl)-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 22872652
tert-butyl (2S)-2-[(5-nitro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 21345209
tert-butyl (2S)-2-[[5-[3-(hydroxymethyl)phenyl]-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 70229857

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate (CID 22961821) is tert-butyl (2S)-2-[(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]1COc1cnc(Cl)c(-c2cncnc2)c1.
What is the InChIKey of tert-butyl (2S)-2-[(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate?
The InChIKey is PYTMUDAPRUMHKQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21ClN4O3/c1-18(2,3)26-17(24)23-5-4-13(23)10-25-14-6-15(16(19)22-9-14)12-7-20-11-21-8-12/h6-9,11,13H,4-5,10H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate?
tert-butyl (2S)-2-[(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate has a molecular weight of 376.84 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 22961821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).