tert-butyl 3-[[5-[2-(3-chlorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate

C24H25ClN4O3 — CID 157303263

IUPACtert-butyl 3-[[5-[2-(3-chlorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2cncc(-c3cnc(Oc4cccc(Cl)c4)nc3)c2)C1
InChIInChI=1S/C24H25ClN4O3/c1-24(2,3)32-23(30)29-14-17(15-29)7-16-8-18(11-26-10-16)19-12-27-22(28-13-19)31-21-6-4-5-20(25)9-21/h4-6,8-13,17H,7,14-15H2,1-3H3
InChIKeyBCDNXEZXFWXYQQ-UHFFFAOYSA-N
MW452.94 g/mol
LogP5.39
Rot. Bonds5

About tert-butyl 3-[[5-[2-(3-chlorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate

tert-butyl 3-[[5-[2-(3-chlorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate (PubChem CID 157303263) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is tert-butyl 3-[[5-[2-(3-chlorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-[2-(3-chlorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate
PubChem CID157303263
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Nametert-butyl 3-[[5-[2-(3-chlorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2cncc(-c3cnc(Oc4cccc(Cl)c4)nc3)c2)C1
InChIInChI=1S/C24H25ClN4O3/c1-24(2,3)32-23(30)29-14-17(15-29)7-16-8-18(11-26-10-16)19-12-27-22(28-13-19)31-21-6-4-5-20(25)9-21/h4-6,8-13,17H,7,14-15H2,1-3H3
InChIKeyBCDNXEZXFWXYQQ-UHFFFAOYSA-N
XLogP5.39
TPSA77.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.94
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[[5-[2-(3-chlorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate with MolForge

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Related Compounds

1-[3-[[5-[2-(3-fluorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidin-1-yl]prop-2-en-1-one
CID 158634297
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tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
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tert-butyl 4-[(3-pyrimidin-2-yloxyphenyl)methyl]piperazine-1-carboxylate
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tert-butyl 6-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
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tert-butyl 3-[[3-(2-bromophenyl)phenoxy]methyl]azetidine-1-carboxylate
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2-[[3-[2-(3-chlorophenyl)ethoxy]phenyl]methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
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tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate
CID 154662324
tert-butyl (3R)-3-[(3-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 71006943
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-[2-(3-chlorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-[2-(3-chlorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate (CID 157303263) is tert-butyl 3-[[5-[2-(3-chlorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-[2-(3-chlorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-[2-(3-chlorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cc2cncc(-c3cnc(Oc4cccc(Cl)c4)nc3)c2)C1.
What is the InChIKey of tert-butyl 3-[[5-[2-(3-chlorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate?
The InChIKey is BCDNXEZXFWXYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-24(2,3)32-23(30)29-14-17(15-29)7-16-8-18(11-26-10-16)19-12-27-22(28-13-19)31-21-6-4-5-20(25)9-21/h4-6,8-13,17H,7,14-15H2,1-3H3.
What are the key properties of tert-butyl 3-[[5-[2-(3-chlorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate?
tert-butyl 3-[[5-[2-(3-chlorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate has a molecular weight of 452.94 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-[2-(3-chlorophenoxy)pyrimidin-5-yl]-3-pyridinyl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 157303263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).