tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-ethylcarbamate

C18H22ClN3O2 — CID 86603270

IUPACtert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1cccc(-c2ccnc(Cl)n2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H22ClN3O2/c1-5-22(17(23)24-18(2,3)4)12-13-7-6-8-14(11-13)15-9-10-20-16(19)21-15/h6-11H,5,12H2,1-4H3
InChIKeyYWCKWVQOOVKVBA-UHFFFAOYSA-N
MW347.85 g/mol
LogP4.55
Rot. Bonds4

About tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-ethylcarbamate

tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-ethylcarbamate (PubChem CID 86603270) has the molecular formula C18H22ClN3O2 and a molecular weight of 347.85 g/mol. Its IUPAC name is tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-ethylcarbamate
PubChem CID86603270
Molecular FormulaC18H22ClN3O2
Molecular Weight347.85 g/mol
Exact Mass347.14
IUPAC Nametert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-ethylcarbamate
SMILESCCN(Cc1cccc(-c2ccnc(Cl)n2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H22ClN3O2/c1-5-22(17(23)24-18(2,3)4)12-13-7-6-8-14(11-13)15-9-10-20-16(19)21-15/h6-11H,5,12H2,1-4H3
InChIKeyYWCKWVQOOVKVBA-UHFFFAOYSA-N
XLogP4.55
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-ethylcarbamate (CID 86603270) is tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-ethylcarbamate is CCN(Cc1cccc(-c2ccnc(Cl)n2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-ethylcarbamate?
The InChIKey is YWCKWVQOOVKVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2/c1-5-22(17(23)24-18(2,3)4)12-13-7-6-8-14(11-13)15-9-10-20-16(19)21-15/h6-11H,5,12H2,1-4H3.
What are the key properties of tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-ethylcarbamate?
tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-ethylcarbamate has a molecular weight of 347.85 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]-N-ethylcarbamate is sourced from PubChem (CID 86603270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).