tert-butyl 2-[[[2-chloro-4-(4-ethoxycarbonylphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate

C23H29ClN4O5 — CID 76714054

IUPACtert-butyl 2-[[[2-chloro-4-(4-ethoxycarbonylphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1ccc(Oc2nc(Cl)ncc2NCC2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H29ClN4O5/c1-5-31-20(29)15-8-10-17(11-9-15)32-19-18(14-26-21(24)27-19)25-13-16-7-6-12-28(16)22(30)33-23(2,3)4/h8-11,14,16,25H,5-7,12-13H2,1-4H3
InChIKeyZLFAZNMRAWYCRR-UHFFFAOYSA-N
MW476.96 g/mol
LogP4.91
Rot. Bonds7

About tert-butyl 2-[[[2-chloro-4-(4-ethoxycarbonylphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[[2-chloro-4-(4-ethoxycarbonylphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 76714054) has the molecular formula C23H29ClN4O5 and a molecular weight of 476.96 g/mol. Its IUPAC name is tert-butyl 2-[[[2-chloro-4-(4-ethoxycarbonylphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[2-chloro-4-(4-ethoxycarbonylphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID76714054
Molecular FormulaC23H29ClN4O5
Molecular Weight476.96 g/mol
Exact Mass476.18
IUPAC Nametert-butyl 2-[[[2-chloro-4-(4-ethoxycarbonylphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)c1ccc(Oc2nc(Cl)ncc2NCC2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C23H29ClN4O5/c1-5-31-20(29)15-8-10-17(11-9-15)32-19-18(14-26-21(24)27-19)25-13-16-7-6-12-28(16)22(30)33-23(2,3)4/h8-11,14,16,25H,5-7,12-13H2,1-4H3
InChIKeyZLFAZNMRAWYCRR-UHFFFAOYSA-N
XLogP4.91
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.96
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[[[2-chloro-4-(4-ethoxycarbonylphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[[2-chloro-4-[4-(hydroxymethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 76714062
tert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 67167390
tert-butyl 2-[[[4-(4-methoxyphenoxy)-2-(4-methoxyphenyl)sulfinylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 67168680
tert-butyl (2S)-2-[[[4-[4-(fluoromethyl)phenoxy]-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 58247415
tert-butyl (2S)-2-[[[2-pyridin-3-yl-4-[4-(pyridin-3-ylmethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 58247375
tert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172791
tert-butyl (2S)-2-[[[4-(3-hydroxyphenoxy)-2-(5-methoxy-3-pyridinyl)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 67195574
tert-butyl 2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 67193804
tert-butyl (2S)-2-[[[4-(3-cyanophenoxy)-2-pyridin-3-ylpyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 67193806
tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176737
tert-butyl (2S)-2-[[(5-methylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 123611889
tert-butyl (2R)-2-[[(2-chloro-6-methylpyrimidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 95732030

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[2-chloro-4-(4-ethoxycarbonylphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[2-chloro-4-(4-ethoxycarbonylphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 76714054) is tert-butyl 2-[[[2-chloro-4-(4-ethoxycarbonylphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[2-chloro-4-(4-ethoxycarbonylphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[2-chloro-4-(4-ethoxycarbonylphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is CCOC(=O)c1ccc(Oc2nc(Cl)ncc2NCC2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[[[2-chloro-4-(4-ethoxycarbonylphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ZLFAZNMRAWYCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O5/c1-5-31-20(29)15-8-10-17(11-9-15)32-19-18(14-26-21(24)27-19)25-13-16-7-6-12-28(16)22(30)33-23(2,3)4/h8-11,14,16,25H,5-7,12-13H2,1-4H3.
What are the key properties of tert-butyl 2-[[[2-chloro-4-(4-ethoxycarbonylphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[[2-chloro-4-(4-ethoxycarbonylphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 476.96 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[2-chloro-4-(4-ethoxycarbonylphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76714054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).