2-[N-(2-acetyloxyethyl)-4-(2,6-diamino-5-cyanopyrimidin-4-yl)anilino]ethyl acetate

C19H22N6O4 — CID 169398358

IUPAC2-[N-(2-acetyloxyethyl)-4-(2,6-diamino-5-cyanopyrimidin-4-yl)anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(-c2nc(N)nc(N)c2C#N)cc1
InChIInChI=1S/C19H22N6O4/c1-12(26)28-9-7-25(8-10-29-13(2)27)15-5-3-14(4-6-15)17-16(11-20)18(21)24-19(22)23-17/h3-6H,7-10H2,1-2H3,(H4,21,22,23,24)
InChIKeyMYEHNURQIJSHGC-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.11
Rot. Bonds8

About 2-[N-(2-acetyloxyethyl)-4-(2,6-diamino-5-cyanopyrimidin-4-yl)anilino]ethyl acetate

2-[N-(2-acetyloxyethyl)-4-(2,6-diamino-5-cyanopyrimidin-4-yl)anilino]ethyl acetate (PubChem CID 169398358) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is 2-[N-(2-acetyloxyethyl)-4-(2,6-diamino-5-cyanopyrimidin-4-yl)anilino]ethyl acetate.

Molecular Properties

Compound Name2-[N-(2-acetyloxyethyl)-4-(2,6-diamino-5-cyanopyrimidin-4-yl)anilino]ethyl acetate
PubChem CID169398358
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name2-[N-(2-acetyloxyethyl)-4-(2,6-diamino-5-cyanopyrimidin-4-yl)anilino]ethyl acetate
SMILESCC(=O)OCCN(CCOC(C)=O)c1ccc(-c2nc(N)nc(N)c2C#N)cc1
InChIInChI=1S/C19H22N6O4/c1-12(26)28-9-7-25(8-10-29-13(2)27)15-5-3-14(4-6-15)17-16(11-20)18(21)24-19(22)23-17/h3-6H,7-10H2,1-2H3,(H4,21,22,23,24)
InChIKeyMYEHNURQIJSHGC-UHFFFAOYSA-N
XLogP1.11
TPSA157.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2-acetyloxyethyl)-4-(2,6-diamino-5-cyanopyrimidin-4-yl)anilino]ethyl acetate?
The IUPAC name of 2-[N-(2-acetyloxyethyl)-4-(2,6-diamino-5-cyanopyrimidin-4-yl)anilino]ethyl acetate (CID 169398358) is 2-[N-(2-acetyloxyethyl)-4-(2,6-diamino-5-cyanopyrimidin-4-yl)anilino]ethyl acetate.
What is the SMILES notation for 2-[N-(2-acetyloxyethyl)-4-(2,6-diamino-5-cyanopyrimidin-4-yl)anilino]ethyl acetate?
The canonical SMILES for 2-[N-(2-acetyloxyethyl)-4-(2,6-diamino-5-cyanopyrimidin-4-yl)anilino]ethyl acetate is CC(=O)OCCN(CCOC(C)=O)c1ccc(-c2nc(N)nc(N)c2C#N)cc1.
What is the InChIKey of 2-[N-(2-acetyloxyethyl)-4-(2,6-diamino-5-cyanopyrimidin-4-yl)anilino]ethyl acetate?
The InChIKey is MYEHNURQIJSHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4/c1-12(26)28-9-7-25(8-10-29-13(2)27)15-5-3-14(4-6-15)17-16(11-20)18(21)24-19(22)23-17/h3-6H,7-10H2,1-2H3,(H4,21,22,23,24).
What are the key properties of 2-[N-(2-acetyloxyethyl)-4-(2,6-diamino-5-cyanopyrimidin-4-yl)anilino]ethyl acetate?
2-[N-(2-acetyloxyethyl)-4-(2,6-diamino-5-cyanopyrimidin-4-yl)anilino]ethyl acetate has a molecular weight of 398.42 g/mol, XLogP of 1.11, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2-acetyloxyethyl)-4-(2,6-diamino-5-cyanopyrimidin-4-yl)anilino]ethyl acetate is sourced from PubChem (CID 169398358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).