tert-butyl 4-[4-(6-cyanopyrimidin-4-yl)oxyphenyl]butanoate

C19H21N3O3 — CID 162065746

IUPACtert-butyl 4-[4-(6-cyanopyrimidin-4-yl)oxyphenyl]butanoate
SMILESCC(C)(C)OC(=O)CCCc1ccc(Oc2cc(C#N)ncn2)cc1
InChIInChI=1S/C19H21N3O3/c1-19(2,3)25-18(23)6-4-5-14-7-9-16(10-8-14)24-17-11-15(12-20)21-13-22-17/h7-11,13H,4-6H2,1-3H3
InChIKeyZAKWPTXUJUYCMT-UHFFFAOYSA-N
MW339.40 g/mol
LogP3.80
Rot. Bonds6

About tert-butyl 4-[4-(6-cyanopyrimidin-4-yl)oxyphenyl]butanoate

tert-butyl 4-[4-(6-cyanopyrimidin-4-yl)oxyphenyl]butanoate (PubChem CID 162065746) has the molecular formula C19H21N3O3 and a molecular weight of 339.40 g/mol. Its IUPAC name is tert-butyl 4-[4-(6-cyanopyrimidin-4-yl)oxyphenyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(6-cyanopyrimidin-4-yl)oxyphenyl]butanoate
PubChem CID162065746
Molecular FormulaC19H21N3O3
Molecular Weight339.40 g/mol
Exact Mass339.16
IUPAC Nametert-butyl 4-[4-(6-cyanopyrimidin-4-yl)oxyphenyl]butanoate
SMILESCC(C)(C)OC(=O)CCCc1ccc(Oc2cc(C#N)ncn2)cc1
InChIInChI=1S/C19H21N3O3/c1-19(2,3)25-18(23)6-4-5-14-7-9-16(10-8-14)24-17-11-15(12-20)21-13-22-17/h7-11,13H,4-6H2,1-3H3
InChIKeyZAKWPTXUJUYCMT-UHFFFAOYSA-N
XLogP3.80
TPSA85.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[4-[(6-chloro-4-cyano-2-pyridinyl)oxy]phenyl]butanoate
CID 160818081
tert-butyl 3-(2,6-dicyano-4-pyridinyl)propanoate
CID 22939540
tert-butyl N-[2-[4-(6-cyano-2-methylpyrimidin-4-yl)oxyphenyl]ethyl]carbamate
CID 134604621
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
tert-butyl 3-(4-butylphenoxy)propanoate
CID 116659256
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
6-[(2-methylpropan-2-yl)oxy]pyrimidine-4-carbonitrile
CID 126980977
tert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate
CID 158315004
tert-butyl N-[(6-methoxypyrimidin-4-yl)methyl]carbamate;6-methoxypyrimidine-4-carbonitrile
CID 161091219
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
tert-butyl 3-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 46841627
tert-butyl 3-[4-(3-oxobutyl)phenoxy]propanoate
CID 116659062

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(6-cyanopyrimidin-4-yl)oxyphenyl]butanoate?
The IUPAC name of tert-butyl 4-[4-(6-cyanopyrimidin-4-yl)oxyphenyl]butanoate (CID 162065746) is tert-butyl 4-[4-(6-cyanopyrimidin-4-yl)oxyphenyl]butanoate.
What is the SMILES notation for tert-butyl 4-[4-(6-cyanopyrimidin-4-yl)oxyphenyl]butanoate?
The canonical SMILES for tert-butyl 4-[4-(6-cyanopyrimidin-4-yl)oxyphenyl]butanoate is CC(C)(C)OC(=O)CCCc1ccc(Oc2cc(C#N)ncn2)cc1.
What is the InChIKey of tert-butyl 4-[4-(6-cyanopyrimidin-4-yl)oxyphenyl]butanoate?
The InChIKey is ZAKWPTXUJUYCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3/c1-19(2,3)25-18(23)6-4-5-14-7-9-16(10-8-14)24-17-11-15(12-20)21-13-22-17/h7-11,13H,4-6H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(6-cyanopyrimidin-4-yl)oxyphenyl]butanoate?
tert-butyl 4-[4-(6-cyanopyrimidin-4-yl)oxyphenyl]butanoate has a molecular weight of 339.40 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(6-cyanopyrimidin-4-yl)oxyphenyl]butanoate is sourced from PubChem (CID 162065746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).