tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate

C22H29ClN4O3 — CID 86603291

IUPACtert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate
SMILESCOc1ccc(-c2ccnc(Cl)n2)cc1CNC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H29ClN4O3/c1-22(2,3)30-21(28)27-11-8-17(9-12-27)25-14-16-13-15(5-6-19(16)29-4)18-7-10-24-20(23)26-18/h5-7,10,13,17,25H,8-9,11-12,14H2,1-4H3
InChIKeyUZXZCURMIYRHMZ-UHFFFAOYSA-N
MW432.95 g/mol
LogP4.29
Rot. Bonds5

About tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate

tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate (PubChem CID 86603291) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate
PubChem CID86603291
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Nametert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate
SMILESCOc1ccc(-c2ccnc(Cl)n2)cc1CNC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H29ClN4O3/c1-22(2,3)30-21(28)27-11-8-17(9-12-27)25-14-16-13-15(5-6-19(16)29-4)18-7-10-24-20(23)26-18/h5-7,10,13,17,25H,8-9,11-12,14H2,1-4H3
InChIKeyUZXZCURMIYRHMZ-UHFFFAOYSA-N
XLogP4.29
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.95
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate
CID 86603296
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate
CID 103740758
tert-butyl 4-[(4-ethoxy-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate
CID 58742047
tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]methylamino]piperidine-1-carboxylate;ethane;methanethiol
CID 143001406
tert-butyl N-[4-[[5-(4-chlorophenyl)-2-methoxyphenyl]methylamino]cyclohexyl]-N-methylcarbamate
CID 59683614
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl 4-[(4-cycloheptyl-2,6-dimethoxyphenyl)methylamino]piperidine-1-carboxylate
CID 163967221
tert-butyl 4-[(3-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 67272176
tert-butyl 4-[(5-bromo-2-methoxy-3-methylphenyl)methylamino]piperidine-1-carboxylate
CID 171919434
tert-butyl 4-(1H-pyrazol-5-ylmethylamino)piperidine-1-carboxylate
CID 61285481
tert-butyl 4-[4-[(2-chloropyrimidin-4-yl)amino]-3-methoxyphenyl]piperazine-1-carboxylate
CID 141427262

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate (CID 86603291) is tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate is COc1ccc(-c2ccnc(Cl)n2)cc1CNC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate?
The InChIKey is UZXZCURMIYRHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O3/c1-22(2,3)30-21(28)27-11-8-17(9-12-27)25-14-16-13-15(5-6-19(16)29-4)18-7-10-24-20(23)26-18/h5-7,10,13,17,25H,8-9,11-12,14H2,1-4H3.
What are the key properties of tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate?
tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate has a molecular weight of 432.95 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 86603291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).