tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate

C16H26ClN5O2 — CID 75630745

IUPACtert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate
SMILESCC1CC(N(C)C(=O)OC(C)(C)C)CN(c2cc(Cl)nc(N)n2)C1
InChIInChI=1S/C16H26ClN5O2/c1-10-6-11(21(5)15(23)24-16(2,3)4)9-22(8-10)13-7-12(17)19-14(18)20-13/h7,10-11H,6,8-9H2,1-5H3,(H2,18,19,20)
InChIKeyBJIOYONRZDATLQ-UHFFFAOYSA-N
MW355.87 g/mol
LogP2.79
Rot. Bonds2

About tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate

tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate (PubChem CID 75630745) has the molecular formula C16H26ClN5O2 and a molecular weight of 355.87 g/mol. Its IUPAC name is tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate
PubChem CID75630745
Molecular FormulaC16H26ClN5O2
Molecular Weight355.87 g/mol
Exact Mass355.18
IUPAC Nametert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate
SMILESCC1CC(N(C)C(=O)OC(C)(C)C)CN(c2cc(Cl)nc(N)n2)C1
InChIInChI=1S/C16H26ClN5O2/c1-10-6-11(21(5)15(23)24-16(2,3)4)9-22(8-10)13-7-12(17)19-14(18)20-13/h7,10-11H,6,8-9H2,1-5H3,(H2,18,19,20)
InChIKeyBJIOYONRZDATLQ-UHFFFAOYSA-N
XLogP2.79
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate (CID 75630745) is tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate is CC1CC(N(C)C(=O)OC(C)(C)C)CN(c2cc(Cl)nc(N)n2)C1.
What is the InChIKey of tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate?
The InChIKey is BJIOYONRZDATLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN5O2/c1-10-6-11(21(5)15(23)24-16(2,3)4)9-22(8-10)13-7-12(17)19-14(18)20-13/h7,10-11H,6,8-9H2,1-5H3,(H2,18,19,20).
What are the key properties of tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate has a molecular weight of 355.87 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)-5-methylpiperidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 75630745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).