ethyl 2-[2-(3-chloro-4-methylphenyl)-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyacetate

C25H33ClN4O5 — CID 165408305

IUPACethyl 2-[2-(3-chloro-4-methylphenyl)-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyacetate
SMILESCCOC(=O)COc1cnc(-c2ccc(C)c(Cl)c2)nc1N1CCC(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H33ClN4O5/c1-6-33-21(31)15-34-20-13-27-22(18-8-7-16(2)19(26)11-18)29-23(20)30-10-9-17(14-30)12-28-24(32)35-25(3,4)5/h7-8,11,13,17H,6,9-10,12,14-15H2,1-5H3,(H,28,32)
InChIKeyGHOOXZUXIOQRBU-UHFFFAOYSA-N
MW505.02 g/mol
LogP4.40
Rot. Bonds8

About ethyl 2-[2-(3-chloro-4-methylphenyl)-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyacetate

ethyl 2-[2-(3-chloro-4-methylphenyl)-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyacetate (PubChem CID 165408305) has the molecular formula C25H33ClN4O5 and a molecular weight of 505.02 g/mol. Its IUPAC name is ethyl 2-[2-(3-chloro-4-methylphenyl)-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-chloro-4-methylphenyl)-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyacetate
PubChem CID165408305
Molecular FormulaC25H33ClN4O5
Molecular Weight505.02 g/mol
Exact Mass504.21
IUPAC Nameethyl 2-[2-(3-chloro-4-methylphenyl)-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyacetate
SMILESCCOC(=O)COc1cnc(-c2ccc(C)c(Cl)c2)nc1N1CCC(CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H33ClN4O5/c1-6-33-21(31)15-34-20-13-27-22(18-8-7-16(2)19(26)11-18)29-23(20)30-10-9-17(14-30)12-28-24(32)35-25(3,4)5/h7-8,11,13,17H,6,9-10,12,14-15H2,1-5H3,(H,28,32)
InChIKeyGHOOXZUXIOQRBU-UHFFFAOYSA-N
XLogP4.40
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.02
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]oxy-N-butan-2-ylacetamide
CID 165408356
tert-butyl N-[[1-[2-[3-chloro-4-(trifluoromethyl)phenyl]-5-(2-oxopyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408270
tert-butyl N-[2-[4-[3-(carbamoyloxymethyl)pyrrolidin-1-yl]-2-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]oxyethyl]carbamate
CID 174189431
tert-butyl N-[[1-(4-chloro-5-methylpyrimidin-2-yl)pyrrolidin-3-yl]methyl]carbamate
CID 71634708
tert-butyl N-[[1-[5-[(ethoxycarbonylamino)methyl]-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408475
tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
CID 97176211
tert-butyl N-[[1-[5-(aminomethyl)-2-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408361
N-[[4-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-chloro-4-methylphenyl)pyrimidin-5-yl]methyl]-1-fluorocyclopropane-1-carboxamide
CID 165408166
tert-butyl N-[[1-(2-chloro-4-pyridinyl)piperidin-4-yl]methyl]carbamate
CID 121204851
[1-[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-(hydroxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]methylcarbamic acid
CID 174189403
tert-butyl N-[[1-[2-(3-amino-5-fluoro-4-methylphenyl)-5-[[(1-cyanocyclopropanecarbonyl)amino]methyl]pyrimidin-4-yl]pyrrolidin-3-yl]methyl]carbamate
CID 165408447
tert-butyl N-[2-[[N-[[1-(5-chloro-2-methylphenyl)pyrrolidin-3-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883852

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-chloro-4-methylphenyl)-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyacetate?
The IUPAC name of ethyl 2-[2-(3-chloro-4-methylphenyl)-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyacetate (CID 165408305) is ethyl 2-[2-(3-chloro-4-methylphenyl)-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[2-(3-chloro-4-methylphenyl)-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyacetate?
The canonical SMILES for ethyl 2-[2-(3-chloro-4-methylphenyl)-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyacetate is CCOC(=O)COc1cnc(-c2ccc(C)c(Cl)c2)nc1N1CCC(CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl 2-[2-(3-chloro-4-methylphenyl)-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyacetate?
The InChIKey is GHOOXZUXIOQRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O5/c1-6-33-21(31)15-34-20-13-27-22(18-8-7-16(2)19(26)11-18)29-23(20)30-10-9-17(14-30)12-28-24(32)35-25(3,4)5/h7-8,11,13,17H,6,9-10,12,14-15H2,1-5H3,(H,28,32).
What are the key properties of ethyl 2-[2-(3-chloro-4-methylphenyl)-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyacetate?
ethyl 2-[2-(3-chloro-4-methylphenyl)-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyacetate has a molecular weight of 505.02 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-chloro-4-methylphenyl)-4-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxyacetate is sourced from PubChem (CID 165408305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).