2-[N-(2-acetyloxyethyl)-4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)anilino]ethyl acetate

C21H21N5O5 — CID 169395370

IUPAC2-[N-(2-acetyloxyethyl)-4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C21H21N5O5/c1-13(27)30-9-7-26(8-10-31-14(2)28)16-5-3-15(4-6-16)19-17(11-22)20(24)25-21(29)18(19)12-23/h3-6H,7-10H2,1-2H3,(H3,24,25,29)
InChIKeyYBCIHEMSACQFNI-UHFFFAOYSA-N
MW423.43 g/mol
LogP1.30
Rot. Bonds8

About 2-[N-(2-acetyloxyethyl)-4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)anilino]ethyl acetate

2-[N-(2-acetyloxyethyl)-4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)anilino]ethyl acetate (PubChem CID 169395370) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is 2-[N-(2-acetyloxyethyl)-4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)anilino]ethyl acetate.

Molecular Properties

Compound Name2-[N-(2-acetyloxyethyl)-4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)anilino]ethyl acetate
PubChem CID169395370
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC Name2-[N-(2-acetyloxyethyl)-4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C21H21N5O5/c1-13(27)30-9-7-26(8-10-31-14(2)28)16-5-3-15(4-6-16)19-17(11-22)20(24)25-21(29)18(19)12-23/h3-6H,7-10H2,1-2H3,(H3,24,25,29)
InChIKeyYBCIHEMSACQFNI-UHFFFAOYSA-N
XLogP1.30
TPSA162.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-acetyloxyethyl)-4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)anilino]ethyl acetate?
The IUPAC name of 2-[N-(2-acetyloxyethyl)-4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)anilino]ethyl acetate (CID 169395370) is 2-[N-(2-acetyloxyethyl)-4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)anilino]ethyl acetate.
What is the SMILES notation for 2-[N-(2-acetyloxyethyl)-4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)anilino]ethyl acetate?
The canonical SMILES for 2-[N-(2-acetyloxyethyl)-4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)anilino]ethyl acetate is CC(=O)OCCN(CCOC(C)=O)c1ccc(-c2c(C#N)c(N)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-[N-(2-acetyloxyethyl)-4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)anilino]ethyl acetate?
The InChIKey is YBCIHEMSACQFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5/c1-13(27)30-9-7-26(8-10-31-14(2)28)16-5-3-15(4-6-16)19-17(11-22)20(24)25-21(29)18(19)12-23/h3-6H,7-10H2,1-2H3,(H3,24,25,29).
What are the key properties of 2-[N-(2-acetyloxyethyl)-4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)anilino]ethyl acetate?
2-[N-(2-acetyloxyethyl)-4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)anilino]ethyl acetate has a molecular weight of 423.43 g/mol, XLogP of 1.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-acetyloxyethyl)-4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)anilino]ethyl acetate is sourced from PubChem (CID 169395370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).