tert-butyl 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-hydroxybenzoate

C18H16N4O4 — CID 169395234

IUPACtert-butyl 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-hydroxybenzoate
SMILESCC(C)(C)OC(=O)c1ccc(O)c(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C18H16N4O4/c1-18(2,3)26-17(25)9-4-5-13(23)10(6-9)14-11(7-19)15(21)22-16(24)12(14)8-20/h4-6,23H,1-3H3,(H3,21,22,24)
InChIKeyAXYOEBLGUASARN-UHFFFAOYSA-N
MW352.35 g/mol
LogP2.03
Rot. Bonds2

About tert-butyl 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-hydroxybenzoate

tert-butyl 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-hydroxybenzoate (PubChem CID 169395234) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is tert-butyl 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-hydroxybenzoate.

Molecular Properties

Compound Nametert-butyl 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-hydroxybenzoate
PubChem CID169395234
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Nametert-butyl 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-hydroxybenzoate
SMILESCC(C)(C)OC(=O)c1ccc(O)c(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c1
InChIInChI=1S/C18H16N4O4/c1-18(2,3)26-17(25)9-4-5-13(23)10(6-9)14-11(7-19)15(21)22-16(24)12(14)8-20/h4-6,23H,1-3H3,(H3,21,22,24)
InChIKeyAXYOEBLGUASARN-UHFFFAOYSA-N
XLogP2.03
TPSA152.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-hydroxybenzoate?
The IUPAC name of tert-butyl 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-hydroxybenzoate (CID 169395234) is tert-butyl 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-hydroxybenzoate.
What is the SMILES notation for tert-butyl 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-hydroxybenzoate?
The canonical SMILES for tert-butyl 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-hydroxybenzoate is CC(C)(C)OC(=O)c1ccc(O)c(-c2c(C#N)c(N)[nH]c(=O)c2C#N)c1.
What is the InChIKey of tert-butyl 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-hydroxybenzoate?
The InChIKey is AXYOEBLGUASARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O4/c1-18(2,3)26-17(25)9-4-5-13(23)10(6-9)14-11(7-19)15(21)22-16(24)12(14)8-20/h4-6,23H,1-3H3,(H3,21,22,24).
What are the key properties of tert-butyl 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-hydroxybenzoate?
tert-butyl 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-hydroxybenzoate has a molecular weight of 352.35 g/mol, XLogP of 2.03, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-4-hydroxybenzoate is sourced from PubChem (CID 169395234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).