ethyl 4-tert-butyl-6-(3-pyrazin-2-yloxyphenoxy)pyrimidine-2-carboxylate

C21H22N4O4 — CID 167914858

IUPACethyl 4-tert-butyl-6-(3-pyrazin-2-yloxyphenoxy)pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(Oc2cccc(Oc3cnccn3)c2)cc(C(C)(C)C)n1
InChIInChI=1S/C21H22N4O4/c1-5-27-20(26)19-24-16(21(2,3)4)12-17(25-19)28-14-7-6-8-15(11-14)29-18-13-22-9-10-23-18/h6-13H,5H2,1-4H3
InChIKeyWZDWRKJTIDCKLU-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.33
Rot. Bonds6

About ethyl 4-tert-butyl-6-(3-pyrazin-2-yloxyphenoxy)pyrimidine-2-carboxylate

ethyl 4-tert-butyl-6-(3-pyrazin-2-yloxyphenoxy)pyrimidine-2-carboxylate (PubChem CID 167914858) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 4-tert-butyl-6-(3-pyrazin-2-yloxyphenoxy)pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-tert-butyl-6-(3-pyrazin-2-yloxyphenoxy)pyrimidine-2-carboxylate
PubChem CID167914858
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Nameethyl 4-tert-butyl-6-(3-pyrazin-2-yloxyphenoxy)pyrimidine-2-carboxylate
SMILESCCOC(=O)c1nc(Oc2cccc(Oc3cnccn3)c2)cc(C(C)(C)C)n1
InChIInChI=1S/C21H22N4O4/c1-5-27-20(26)19-24-16(21(2,3)4)12-17(25-19)28-14-7-6-8-15(11-14)29-18-13-22-9-10-23-18/h6-13H,5H2,1-4H3
InChIKeyWZDWRKJTIDCKLU-UHFFFAOYSA-N
XLogP4.33
TPSA96.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-tert-butylpyrimidine-2-carboxylate
CID 71290698
N-(2-amino-2-methylpropyl)-3-pyrazin-2-yloxybenzamide
CID 119628152
ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrazin-2-yloxyphenyl)-4H-pyran-3-carboxylate
CID 169392609
N-(1-amino-2,3-dimethylbutan-2-yl)-3-pyrazin-2-yloxybenzamide
CID 119607218
ethyl 2-(3-bromophenoxy)pyridine-4-carboxylate
CID 169336832
ethyl 2-(3-acetylphenoxy)pyridine-4-carboxylate
CID 71668879
2-methyl-2-[methyl-(3-pyrazin-2-yloxybenzoyl)amino]propanoic acid
CID 120518751
N-[2-(ethylamino)ethyl]-3-pyrazin-2-yloxybenzamide
CID 119506992
N-(2-aminopentyl)-3-pyrazin-2-yloxybenzamide
CID 86813885
2-(3-iodophenoxy)pyrazine
CID 60644113
N-(2-aminopentyl)-3-pyrazin-2-yloxybenzamide;dihydrochloride
CID 86813884
6-(3-ethoxyphenoxy)pyrazin-2-amine
CID 80647483

Frequently Asked Questions

What is the IUPAC name of ethyl 4-tert-butyl-6-(3-pyrazin-2-yloxyphenoxy)pyrimidine-2-carboxylate?
The IUPAC name of ethyl 4-tert-butyl-6-(3-pyrazin-2-yloxyphenoxy)pyrimidine-2-carboxylate (CID 167914858) is ethyl 4-tert-butyl-6-(3-pyrazin-2-yloxyphenoxy)pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 4-tert-butyl-6-(3-pyrazin-2-yloxyphenoxy)pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 4-tert-butyl-6-(3-pyrazin-2-yloxyphenoxy)pyrimidine-2-carboxylate is CCOC(=O)c1nc(Oc2cccc(Oc3cnccn3)c2)cc(C(C)(C)C)n1.
What is the InChIKey of ethyl 4-tert-butyl-6-(3-pyrazin-2-yloxyphenoxy)pyrimidine-2-carboxylate?
The InChIKey is WZDWRKJTIDCKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-5-27-20(26)19-24-16(21(2,3)4)12-17(25-19)28-14-7-6-8-15(11-14)29-18-13-22-9-10-23-18/h6-13H,5H2,1-4H3.
What are the key properties of ethyl 4-tert-butyl-6-(3-pyrazin-2-yloxyphenoxy)pyrimidine-2-carboxylate?
ethyl 4-tert-butyl-6-(3-pyrazin-2-yloxyphenoxy)pyrimidine-2-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-tert-butyl-6-(3-pyrazin-2-yloxyphenoxy)pyrimidine-2-carboxylate is sourced from PubChem (CID 167914858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).