2-tert-butyl-4-[3-(ethoxymethyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine

C18H31N3O2 — CID 75431426

IUPAC2-tert-butyl-4-[3-(ethoxymethyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
SMILESCCOCC1CCCN(c2cc(COC)nc(C(C)(C)C)n2)C1
InChIInChI=1S/C18H31N3O2/c1-6-23-12-14-8-7-9-21(11-14)16-10-15(13-22-5)19-17(20-16)18(2,3)4/h10,14H,6-9,11-13H2,1-5H3
InChIKeyJNURXHVPUFCFFJ-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.17
Rot. Bonds6

About 2-tert-butyl-4-[3-(ethoxymethyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine

2-tert-butyl-4-[3-(ethoxymethyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine (PubChem CID 75431426) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-tert-butyl-4-[3-(ethoxymethyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-[3-(ethoxymethyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
PubChem CID75431426
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name2-tert-butyl-4-[3-(ethoxymethyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
SMILESCCOCC1CCCN(c2cc(COC)nc(C(C)(C)C)n2)C1
InChIInChI=1S/C18H31N3O2/c1-6-23-12-14-8-7-9-21(11-14)16-10-15(13-22-5)19-17(20-16)18(2,3)4/h10,14H,6-9,11-13H2,1-5H3
InChIKeyJNURXHVPUFCFFJ-UHFFFAOYSA-N
XLogP3.17
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[3-(ethoxymethyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine?
The IUPAC name of 2-tert-butyl-4-[3-(ethoxymethyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine (CID 75431426) is 2-tert-butyl-4-[3-(ethoxymethyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-[3-(ethoxymethyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine?
The canonical SMILES for 2-tert-butyl-4-[3-(ethoxymethyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine is CCOCC1CCCN(c2cc(COC)nc(C(C)(C)C)n2)C1.
What is the InChIKey of 2-tert-butyl-4-[3-(ethoxymethyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine?
The InChIKey is JNURXHVPUFCFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-6-23-12-14-8-7-9-21(11-14)16-10-15(13-22-5)19-17(20-16)18(2,3)4/h10,14H,6-9,11-13H2,1-5H3.
What are the key properties of 2-tert-butyl-4-[3-(ethoxymethyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine?
2-tert-butyl-4-[3-(ethoxymethyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine has a molecular weight of 321.47 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[3-(ethoxymethyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine is sourced from PubChem (CID 75431426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).