tert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C21H25Cl2N3O3 — CID 167388806

IUPACtert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccnc(Cc3ccc(Cl)c(Cl)c3)n2)CC1
InChIInChI=1S/C21H25Cl2N3O3/c1-21(2,3)29-20(27)26-10-7-15(8-11-26)28-19-6-9-24-18(25-19)13-14-4-5-16(22)17(23)12-14/h4-6,9,12,15H,7-8,10-11,13H2,1-3H3
InChIKeyYDBLMINYOSEHNA-UHFFFAOYSA-N
MW438.36 g/mol
LogP5.15
Rot. Bonds4

About tert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 167388806) has the molecular formula C21H25Cl2N3O3 and a molecular weight of 438.36 g/mol. Its IUPAC name is tert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
PubChem CID167388806
Molecular FormulaC21H25Cl2N3O3
Molecular Weight438.36 g/mol
Exact Mass437.13
IUPAC Nametert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccnc(Cc3ccc(Cl)c(Cl)c3)n2)CC1
InChIInChI=1S/C21H25Cl2N3O3/c1-21(2,3)29-20(27)26-10-7-15(8-11-26)28-19-6-9-24-18(25-19)13-14-4-5-16(22)17(23)12-14/h4-6,9,12,15H,7-8,10-11,13H2,1-3H3
InChIKeyYDBLMINYOSEHNA-UHFFFAOYSA-N
XLogP5.15
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.36
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate with MolForge

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Related Compounds

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CID 134497281
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CID 162081133
tert-butyl 4-[[4-[(1R)-1-hydroxyethyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 124636303
tert-butyl 4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]piperidine-1-carboxylate
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tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 31189919
tert-butyl 4-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 71632852
tert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 167388900
3-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyridine-4-carboxylic acid
CID 130406230
tert-butyl 4-pyrazin-2-yloxypiperidine-1-carboxylate;ethane
CID 46739871
tert-butyl 4-[6-[4-(3,4-dichlorophenyl)imidazol-1-yl]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 71498282
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 167388806) is tert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccnc(Cc3ccc(Cl)c(Cl)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
The InChIKey is YDBLMINYOSEHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O3/c1-21(2,3)29-20(27)26-10-7-15(8-11-26)28-19-6-9-24-18(25-19)13-14-4-5-16(22)17(23)12-14/h4-6,9,12,15H,7-8,10-11,13H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 438.36 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[(3,4-dichlorophenyl)methyl]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 167388806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).