(3,5,6-trimethylpyrazin-2-yl)methyl 2-methyl-2-(4-propan-2-ylphenoxy)propanoate

C21H28N2O3 — CID 45255762

IUPAC(3,5,6-trimethylpyrazin-2-yl)methyl 2-methyl-2-(4-propan-2-ylphenoxy)propanoate
SMILESCc1nc(C)c(COC(=O)C(C)(C)Oc2ccc(C(C)C)cc2)nc1C
InChIInChI=1S/C21H28N2O3/c1-13(2)17-8-10-18(11-9-17)26-21(6,7)20(24)25-12-19-16(5)22-14(3)15(4)23-19/h8-11,13H,12H2,1-7H3
InChIKeyOTWHBAXZVHVGKF-UHFFFAOYSA-N
MW356.47 g/mol
LogP4.43
Rot. Bonds6

About (3,5,6-trimethylpyrazin-2-yl)methyl 2-methyl-2-(4-propan-2-ylphenoxy)propanoate

(3,5,6-trimethylpyrazin-2-yl)methyl 2-methyl-2-(4-propan-2-ylphenoxy)propanoate (PubChem CID 45255762) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (3,5,6-trimethylpyrazin-2-yl)methyl 2-methyl-2-(4-propan-2-ylphenoxy)propanoate.

Molecular Properties

Compound Name(3,5,6-trimethylpyrazin-2-yl)methyl 2-methyl-2-(4-propan-2-ylphenoxy)propanoate
PubChem CID45255762
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(3,5,6-trimethylpyrazin-2-yl)methyl 2-methyl-2-(4-propan-2-ylphenoxy)propanoate
SMILESCc1nc(C)c(COC(=O)C(C)(C)Oc2ccc(C(C)C)cc2)nc1C
InChIInChI=1S/C21H28N2O3/c1-13(2)17-8-10-18(11-9-17)26-21(6,7)20(24)25-12-19-16(5)22-14(3)15(4)23-19/h8-11,13H,12H2,1-7H3
InChIKeyOTWHBAXZVHVGKF-UHFFFAOYSA-N
XLogP4.43
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-methyl-2-pyridinyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 146132488
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737
1-(2,3-dimethylbut-3-en-2-yloxy)-4-propan-2-ylbenzene
CID 123728884
[3-[2-(4-chlorophenoxy)-2-methylpropanoyl]oxy-2-hydroxypropyl] 2-(4-chlorophenoxy)-2-methylpropanoate
CID 22768000
2-(4-chlorophenoxy)-2-methyl-1-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 44582736
(2,3,4,5,6-pentafluorophenyl)methyl 2-(4-chlorophenoxy)-2-methylpropanoate
CID 524789
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
tert-butyl 2-methyl-2-(4-propan-2-ylphenoxy)butanoate
CID 170191000
[4-[4-[(2-methylpropan-2-yl)oxy]benzoyl]phenyl]-(4-propan-2-ylphenyl)methanone
CID 145003434
ethyl 3-(4-chlorophenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10713588
ethyl 3-(4-methoxyphenyl)-2-methyl-2-(4-propan-2-ylphenoxy)propanoate
CID 10522251

Frequently Asked Questions

What is the IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl 2-methyl-2-(4-propan-2-ylphenoxy)propanoate?
The IUPAC name of (3,5,6-trimethylpyrazin-2-yl)methyl 2-methyl-2-(4-propan-2-ylphenoxy)propanoate (CID 45255762) is (3,5,6-trimethylpyrazin-2-yl)methyl 2-methyl-2-(4-propan-2-ylphenoxy)propanoate.
What is the SMILES notation for (3,5,6-trimethylpyrazin-2-yl)methyl 2-methyl-2-(4-propan-2-ylphenoxy)propanoate?
The canonical SMILES for (3,5,6-trimethylpyrazin-2-yl)methyl 2-methyl-2-(4-propan-2-ylphenoxy)propanoate is Cc1nc(C)c(COC(=O)C(C)(C)Oc2ccc(C(C)C)cc2)nc1C.
What is the InChIKey of (3,5,6-trimethylpyrazin-2-yl)methyl 2-methyl-2-(4-propan-2-ylphenoxy)propanoate?
The InChIKey is OTWHBAXZVHVGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-13(2)17-8-10-18(11-9-17)26-21(6,7)20(24)25-12-19-16(5)22-14(3)15(4)23-19/h8-11,13H,12H2,1-7H3.
What are the key properties of (3,5,6-trimethylpyrazin-2-yl)methyl 2-methyl-2-(4-propan-2-ylphenoxy)propanoate?
(3,5,6-trimethylpyrazin-2-yl)methyl 2-methyl-2-(4-propan-2-ylphenoxy)propanoate has a molecular weight of 356.47 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,6-trimethylpyrazin-2-yl)methyl 2-methyl-2-(4-propan-2-ylphenoxy)propanoate is sourced from PubChem (CID 45255762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).