methyl 2-chloro-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxypyridine-4-carboxylate

C21H26ClN5O5 — CID 146241669

IUPACmethyl 2-chloro-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxypyridine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc(Oc2cnc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2)c1
InChIInChI=1S/C21H26ClN5O5/c1-21(2,3)32-20(29)25-14-5-7-27(8-6-14)19-23-11-15(12-24-19)31-17-10-13(18(28)30-4)9-16(22)26-17/h9-12,14H,5-8H2,1-4H3,(H,25,29)
InChIKeyMYEBKNNKQLLWHJ-UHFFFAOYSA-N
MW463.92 g/mol
LogP3.60
Rot. Bonds5

About methyl 2-chloro-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxypyridine-4-carboxylate

methyl 2-chloro-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxypyridine-4-carboxylate (PubChem CID 146241669) has the molecular formula C21H26ClN5O5 and a molecular weight of 463.92 g/mol. Its IUPAC name is methyl 2-chloro-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxypyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxypyridine-4-carboxylate
PubChem CID146241669
Molecular FormulaC21H26ClN5O5
Molecular Weight463.92 g/mol
Exact Mass463.16
IUPAC Namemethyl 2-chloro-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxypyridine-4-carboxylate
SMILESCOC(=O)c1cc(Cl)nc(Oc2cnc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2)c1
InChIInChI=1S/C21H26ClN5O5/c1-21(2,3)32-20(29)25-14-5-7-27(8-6-14)19-23-11-15(12-24-19)31-17-10-13(18(28)30-4)9-16(22)26-17/h9-12,14H,5-8H2,1-4H3,(H,25,29)
InChIKeyMYEBKNNKQLLWHJ-UHFFFAOYSA-N
XLogP3.60
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(4-chloro-6-methoxypyrimidin-2-yl)piperidin-4-yl]carbamate
CID 86709788
[2-(3,5-dichlorophenyl)-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl] ethanesulfonate
CID 175111446
tert-butyl N-[1-[5-[[6-chloro-4-(methylaminomethyl)-2-pyridinyl]oxy]-2-pyridinyl]piperidin-4-yl]carbamate
CID 146251901
trifluoro-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]boranuide
CID 167740695
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765
tert-butyl N-[1-(4-butoxy-6-chloro-2-pyridinyl)piperidin-4-yl]carbamate
CID 177282726
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
methyl 2-chloro-6-[(5-fluoro-6-piperazin-1-yl-3-pyridinyl)oxy]pyridine-4-carboxylate
CID 146243631
tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxypyridine-4-carboxylate?
The IUPAC name of methyl 2-chloro-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxypyridine-4-carboxylate (CID 146241669) is methyl 2-chloro-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxypyridine-4-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxypyridine-4-carboxylate?
The canonical SMILES for methyl 2-chloro-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxypyridine-4-carboxylate is COC(=O)c1cc(Cl)nc(Oc2cnc(N3CCC(NC(=O)OC(C)(C)C)CC3)nc2)c1.
What is the InChIKey of methyl 2-chloro-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxypyridine-4-carboxylate?
The InChIKey is MYEBKNNKQLLWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O5/c1-21(2,3)32-20(29)25-14-5-7-27(8-6-14)19-23-11-15(12-24-19)31-17-10-13(18(28)30-4)9-16(22)26-17/h9-12,14H,5-8H2,1-4H3,(H,25,29).
What are the key properties of methyl 2-chloro-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxypyridine-4-carboxylate?
methyl 2-chloro-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxypyridine-4-carboxylate has a molecular weight of 463.92 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidin-5-yl]oxypyridine-4-carboxylate is sourced from PubChem (CID 146241669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).