tert-butyl N-(6-chloro-2-piperidin-1-ylpyrimidin-4-yl)-N-phenylcarbamate

C20H25ClN4O2 — CID 101261214

IUPACtert-butyl N-(6-chloro-2-piperidin-1-ylpyrimidin-4-yl)-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ccccc1)c1cc(Cl)nc(N2CCCCC2)n1
InChIInChI=1S/C20H25ClN4O2/c1-20(2,3)27-19(26)25(15-10-6-4-7-11-15)17-14-16(21)22-18(23-17)24-12-8-5-9-13-24/h4,6-7,10-11,14H,5,8-9,12-13H2,1-3H3
InChIKeySSDRWKZVVTZFFO-UHFFFAOYSA-N
MW388.90 g/mol
LogP5.19
Rot. Bonds3

About tert-butyl N-(6-chloro-2-piperidin-1-ylpyrimidin-4-yl)-N-phenylcarbamate

tert-butyl N-(6-chloro-2-piperidin-1-ylpyrimidin-4-yl)-N-phenylcarbamate (PubChem CID 101261214) has the molecular formula C20H25ClN4O2 and a molecular weight of 388.90 g/mol. Its IUPAC name is tert-butyl N-(6-chloro-2-piperidin-1-ylpyrimidin-4-yl)-N-phenylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(6-chloro-2-piperidin-1-ylpyrimidin-4-yl)-N-phenylcarbamate
PubChem CID101261214
Molecular FormulaC20H25ClN4O2
Molecular Weight388.90 g/mol
Exact Mass388.17
IUPAC Nametert-butyl N-(6-chloro-2-piperidin-1-ylpyrimidin-4-yl)-N-phenylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ccccc1)c1cc(Cl)nc(N2CCCCC2)n1
InChIInChI=1S/C20H25ClN4O2/c1-20(2,3)27-19(26)25(15-10-6-4-7-11-15)17-14-16(21)22-18(23-17)24-12-8-5-9-13-24/h4,6-7,10-11,14H,5,8-9,12-13H2,1-3H3
InChIKeySSDRWKZVVTZFFO-UHFFFAOYSA-N
XLogP5.19
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.90
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(6-chloro-2-piperidin-1-ylpyrimidin-4-yl)-N-phenylcarbamate?
The IUPAC name of tert-butyl N-(6-chloro-2-piperidin-1-ylpyrimidin-4-yl)-N-phenylcarbamate (CID 101261214) is tert-butyl N-(6-chloro-2-piperidin-1-ylpyrimidin-4-yl)-N-phenylcarbamate.
What is the SMILES notation for tert-butyl N-(6-chloro-2-piperidin-1-ylpyrimidin-4-yl)-N-phenylcarbamate?
The canonical SMILES for tert-butyl N-(6-chloro-2-piperidin-1-ylpyrimidin-4-yl)-N-phenylcarbamate is CC(C)(C)OC(=O)N(c1ccccc1)c1cc(Cl)nc(N2CCCCC2)n1.
What is the InChIKey of tert-butyl N-(6-chloro-2-piperidin-1-ylpyrimidin-4-yl)-N-phenylcarbamate?
The InChIKey is SSDRWKZVVTZFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O2/c1-20(2,3)27-19(26)25(15-10-6-4-7-11-15)17-14-16(21)22-18(23-17)24-12-8-5-9-13-24/h4,6-7,10-11,14H,5,8-9,12-13H2,1-3H3.
What are the key properties of tert-butyl N-(6-chloro-2-piperidin-1-ylpyrimidin-4-yl)-N-phenylcarbamate?
tert-butyl N-(6-chloro-2-piperidin-1-ylpyrimidin-4-yl)-N-phenylcarbamate has a molecular weight of 388.90 g/mol, XLogP of 5.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(6-chloro-2-piperidin-1-ylpyrimidin-4-yl)-N-phenylcarbamate is sourced from PubChem (CID 101261214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).