2-tert-butyl-4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-methylpyrimidine

C16H26ClN3O — CID 80968205

IUPAC2-tert-butyl-4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-methylpyrimidine
SMILESCOCC1CCN(c2nc(C(C)(C)C)nc(Cl)c2C)CC1
InChIInChI=1S/C16H26ClN3O/c1-11-13(17)18-15(16(2,3)4)19-14(11)20-8-6-12(7-9-20)10-21-5/h12H,6-10H2,1-5H3
InChIKeyBJQVSUVGGLNYBR-UHFFFAOYSA-N
MW311.86 g/mol
LogP3.60
Rot. Bonds3

About 2-tert-butyl-4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-methylpyrimidine

2-tert-butyl-4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-methylpyrimidine (PubChem CID 80968205) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-methylpyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-methylpyrimidine
PubChem CID80968205
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name2-tert-butyl-4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-methylpyrimidine
SMILESCOCC1CCN(c2nc(C(C)(C)C)nc(Cl)c2C)CC1
InChIInChI=1S/C16H26ClN3O/c1-11-13(17)18-15(16(2,3)4)19-14(11)20-8-6-12(7-9-20)10-21-5/h12H,6-10H2,1-5H3
InChIKeyBJQVSUVGGLNYBR-UHFFFAOYSA-N
XLogP3.60
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-4-chloro-5-methyl-6-(4-methylpiperidin-1-yl)pyrimidine
CID 80970942
2-tert-butyl-4-chloro-6-(cyclopropylmethoxy)-5-methylpyrimidine
CID 80974383
1-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-4-methylpiperidin-3-ol
CID 102963130
2-tert-butyl-4-chloro-6-(4-ethyl-4-methylpiperidin-1-yl)-5-methylpyrimidine
CID 80971922
2-tert-butyl-5-methyl-6-(4-propylpiperidin-1-yl)pyrimidin-4-amine
CID 80984976
[2-tert-butyl-6-(4-ethylpiperidin-1-yl)-5-methylpyrimidin-4-yl]hydrazine
CID 80995529
1-[2-tert-butyl-4-[4-(methoxymethyl)piperidin-1-yl]spiro[5,6-dihydrocyclopenta[d]pyrimidine-7,4'-piperidine]-1'-yl]ethanone;formic acid
CID 155972316
2-tert-butyl-4-chloro-6-(2-cyclopropylethoxy)-5-methylpyrimidine
CID 106201311
4-(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)-3-methylthiomorpholine
CID 80978725
4-(4-tert-butylpiperidin-1-yl)-6-chloro-2,5-dimethylpyrimidine
CID 55230084
2-tert-butyl-4-chloro-5-methyl-6-(2-propylpiperidin-1-yl)pyrimidine
CID 83046088
4-chloro-5-ethyl-6-[4-(methoxymethyl)piperidin-1-yl]pyrimidine
CID 63980185

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-methylpyrimidine?
The IUPAC name of 2-tert-butyl-4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-methylpyrimidine (CID 80968205) is 2-tert-butyl-4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-methylpyrimidine.
What is the SMILES notation for 2-tert-butyl-4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-methylpyrimidine?
The canonical SMILES for 2-tert-butyl-4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-methylpyrimidine is COCC1CCN(c2nc(C(C)(C)C)nc(Cl)c2C)CC1.
What is the InChIKey of 2-tert-butyl-4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-methylpyrimidine?
The InChIKey is BJQVSUVGGLNYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-11-13(17)18-15(16(2,3)4)19-14(11)20-8-6-12(7-9-20)10-21-5/h12H,6-10H2,1-5H3.
What are the key properties of 2-tert-butyl-4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-methylpyrimidine?
2-tert-butyl-4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-methylpyrimidine has a molecular weight of 311.86 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-methylpyrimidine is sourced from PubChem (CID 80968205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).