tert-butyl 4-[(2,5-dichloropyrimidin-4-yl)-methylamino]-3-ethylpiperidine-1-carboxylate

C17H26Cl2N4O2 — CID 121283786

IUPACtert-butyl 4-[(2,5-dichloropyrimidin-4-yl)-methylamino]-3-ethylpiperidine-1-carboxylate
SMILESCCC1CN(C(=O)OC(C)(C)C)CCC1N(C)c1nc(Cl)ncc1Cl
InChIInChI=1S/C17H26Cl2N4O2/c1-6-11-10-23(16(24)25-17(2,3)4)8-7-13(11)22(5)14-12(18)9-20-15(19)21-14/h9,11,13H,6-8,10H2,1-5H3
InChIKeyXRMHGASQAFHKPL-UHFFFAOYSA-N
MW389.33 g/mol
LogP4.26
Rot. Bonds3

About tert-butyl 4-[(2,5-dichloropyrimidin-4-yl)-methylamino]-3-ethylpiperidine-1-carboxylate

tert-butyl 4-[(2,5-dichloropyrimidin-4-yl)-methylamino]-3-ethylpiperidine-1-carboxylate (PubChem CID 121283786) has the molecular formula C17H26Cl2N4O2 and a molecular weight of 389.33 g/mol. Its IUPAC name is tert-butyl 4-[(2,5-dichloropyrimidin-4-yl)-methylamino]-3-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,5-dichloropyrimidin-4-yl)-methylamino]-3-ethylpiperidine-1-carboxylate
PubChem CID121283786
Molecular FormulaC17H26Cl2N4O2
Molecular Weight389.33 g/mol
Exact Mass388.14
IUPAC Nametert-butyl 4-[(2,5-dichloropyrimidin-4-yl)-methylamino]-3-ethylpiperidine-1-carboxylate
SMILESCCC1CN(C(=O)OC(C)(C)C)CCC1N(C)c1nc(Cl)ncc1Cl
InChIInChI=1S/C17H26Cl2N4O2/c1-6-11-10-23(16(24)25-17(2,3)4)8-7-13(11)22(5)14-12(18)9-20-15(19)21-14/h9,11,13H,6-8,10H2,1-5H3
InChIKeyXRMHGASQAFHKPL-UHFFFAOYSA-N
XLogP4.26
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175105607
tert-butyl (3R)-3-[(2-chloropyrimidin-4-yl)-methylamino]pyrrolidine-1-carboxylate
CID 71646667
tert-butyl 3-[[(5-bromo-2-chloropyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 58423743
tert-butyl (3S)-3-[(2-chloropyrimidin-4-yl)methyl-methylamino]pyrrolidine-1-carboxylate
CID 71647476
tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate
CID 157407419
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167669
tert-butyl 4-[5-(2,5-dichloropyrimidin-4-yl)-1,3-oxazol-2-yl]piperidine-1-carboxylate
CID 171661211
(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 156875278
tert-butyl (3R,4R)-4-amino-3-ethylpiperidine-1-carboxylate;hydrochloride
CID 127264231
tert-butyl 4-[(2-chloropyrimidine-5-carbonyl)-cyclopropylamino]piperidine-1-carboxylate
CID 86686152
tert-butyl (3R)-3-[methyl-(5-methyl-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646670
tert-butyl (3S)-3-[(R)-(2-chloropyrimidin-4-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170968

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,5-dichloropyrimidin-4-yl)-methylamino]-3-ethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2,5-dichloropyrimidin-4-yl)-methylamino]-3-ethylpiperidine-1-carboxylate (CID 121283786) is tert-butyl 4-[(2,5-dichloropyrimidin-4-yl)-methylamino]-3-ethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,5-dichloropyrimidin-4-yl)-methylamino]-3-ethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,5-dichloropyrimidin-4-yl)-methylamino]-3-ethylpiperidine-1-carboxylate is CCC1CN(C(=O)OC(C)(C)C)CCC1N(C)c1nc(Cl)ncc1Cl.
What is the InChIKey of tert-butyl 4-[(2,5-dichloropyrimidin-4-yl)-methylamino]-3-ethylpiperidine-1-carboxylate?
The InChIKey is XRMHGASQAFHKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N4O2/c1-6-11-10-23(16(24)25-17(2,3)4)8-7-13(11)22(5)14-12(18)9-20-15(19)21-14/h9,11,13H,6-8,10H2,1-5H3.
What are the key properties of tert-butyl 4-[(2,5-dichloropyrimidin-4-yl)-methylamino]-3-ethylpiperidine-1-carboxylate?
tert-butyl 4-[(2,5-dichloropyrimidin-4-yl)-methylamino]-3-ethylpiperidine-1-carboxylate has a molecular weight of 389.33 g/mol, XLogP of 4.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,5-dichloropyrimidin-4-yl)-methylamino]-3-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 121283786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).