[1-(2-chloropyrimidin-4-yl)piperidin-4-yl] N-tert-butylcarbamate

C14H21ClN4O2 — CID 174432844

IUPAC[1-(2-chloropyrimidin-4-yl)piperidin-4-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(c2ccnc(Cl)n2)CC1
InChIInChI=1S/C14H21ClN4O2/c1-14(2,3)18-13(20)21-10-5-8-19(9-6-10)11-4-7-16-12(15)17-11/h4,7,10H,5-6,8-9H2,1-3H3,(H,18,20)
InChIKeyGKHBOHCFMRLKMD-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.62
Rot. Bonds2

About [1-(2-chloropyrimidin-4-yl)piperidin-4-yl] N-tert-butylcarbamate

[1-(2-chloropyrimidin-4-yl)piperidin-4-yl] N-tert-butylcarbamate (PubChem CID 174432844) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is [1-(2-chloropyrimidin-4-yl)piperidin-4-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[1-(2-chloropyrimidin-4-yl)piperidin-4-yl] N-tert-butylcarbamate
PubChem CID174432844
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Name[1-(2-chloropyrimidin-4-yl)piperidin-4-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC1CCN(c2ccnc(Cl)n2)CC1
InChIInChI=1S/C14H21ClN4O2/c1-14(2,3)18-13(20)21-10-5-8-19(9-6-10)11-4-7-16-12(15)17-11/h4,7,10H,5-6,8-9H2,1-3H3,(H,18,20)
InChIKeyGKHBOHCFMRLKMD-UHFFFAOYSA-N
XLogP2.62
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chloropyrimidin-4-yl)piperidin-4-yl] N-tert-butylcarbamate?
The IUPAC name of [1-(2-chloropyrimidin-4-yl)piperidin-4-yl] N-tert-butylcarbamate (CID 174432844) is [1-(2-chloropyrimidin-4-yl)piperidin-4-yl] N-tert-butylcarbamate.
What is the SMILES notation for [1-(2-chloropyrimidin-4-yl)piperidin-4-yl] N-tert-butylcarbamate?
The canonical SMILES for [1-(2-chloropyrimidin-4-yl)piperidin-4-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC1CCN(c2ccnc(Cl)n2)CC1.
What is the InChIKey of [1-(2-chloropyrimidin-4-yl)piperidin-4-yl] N-tert-butylcarbamate?
The InChIKey is GKHBOHCFMRLKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O2/c1-14(2,3)18-13(20)21-10-5-8-19(9-6-10)11-4-7-16-12(15)17-11/h4,7,10H,5-6,8-9H2,1-3H3,(H,18,20).
What are the key properties of [1-(2-chloropyrimidin-4-yl)piperidin-4-yl] N-tert-butylcarbamate?
[1-(2-chloropyrimidin-4-yl)piperidin-4-yl] N-tert-butylcarbamate has a molecular weight of 312.80 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloropyrimidin-4-yl)piperidin-4-yl] N-tert-butylcarbamate is sourced from PubChem (CID 174432844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).