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

C21H27ClN4O4 — CID 76714062

IUPACtert-butyl 2-[[[2-chloro-4-[4-(hydroxymethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1cnc(Cl)nc1Oc1ccc(CO)cc1
InChIInChI=1S/C21H27ClN4O4/c1-21(2,3)30-20(28)26-10-4-5-15(26)11-23-17-12-24-19(22)25-18(17)29-16-8-6-14(13-27)7-9-16/h6-9,12,15,23,27H,4-5,10-11,13H2,1-3H3
InChIKeyVEXPPJNDIVDFHH-UHFFFAOYSA-N
MW434.92 g/mol
LogP4.23
Rot. Bonds6

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

tert-butyl 2-[[[2-chloro-4-[4-(hydroxymethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 76714062) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is tert-butyl 2-[[[2-chloro-4-[4-(hydroxymethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[2-chloro-4-[4-(hydroxymethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID76714062
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC Nametert-butyl 2-[[[2-chloro-4-[4-(hydroxymethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CNc1cnc(Cl)nc1Oc1ccc(CO)cc1
InChIInChI=1S/C21H27ClN4O4/c1-21(2,3)30-20(28)26-10-4-5-15(26)11-23-17-12-24-19(22)25-18(17)29-16-8-6-14(13-27)7-9-16/h6-9,12,15,23,27H,4-5,10-11,13H2,1-3H3
InChIKeyVEXPPJNDIVDFHH-UHFFFAOYSA-N
XLogP4.23
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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CID 76714054
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CID 67168680
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tert-butyl (2S)-2-[[[2-[4-(diethylcarbamoyl)phenoxy]-4-(4-methoxyphenoxy)pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 67167390
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 2-[[4-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 106634321
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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 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl (2R)-2-[[(6-bromo-3-pyridinyl)methylamino]methyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[2-chloro-4-[4-(hydroxymethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[2-chloro-4-[4-(hydroxymethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 76714062) is tert-butyl 2-[[[2-chloro-4-[4-(hydroxymethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[2-chloro-4-[4-(hydroxymethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[2-chloro-4-[4-(hydroxymethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CNc1cnc(Cl)nc1Oc1ccc(CO)cc1.
What is the InChIKey of tert-butyl 2-[[[2-chloro-4-[4-(hydroxymethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is VEXPPJNDIVDFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O4/c1-21(2,3)30-20(28)26-10-4-5-15(26)11-23-17-12-24-19(22)25-18(17)29-16-8-6-14(13-27)7-9-16/h6-9,12,15,23,27H,4-5,10-11,13H2,1-3H3.
What are the key properties of tert-butyl 2-[[[2-chloro-4-[4-(hydroxymethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[[2-chloro-4-[4-(hydroxymethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 434.92 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[2-chloro-4-[4-(hydroxymethyl)phenoxy]pyrimidin-5-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76714062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).