[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate

C13H11N5O2 — CID 169396141

IUPAC[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc(N)nc(N)c2C#N)cc1
InChIInChI=1S/C13H11N5O2/c1-7(19)20-9-4-2-8(3-5-9)11-10(6-14)12(15)18-13(16)17-11/h2-5H,1H3,(H4,15,16,17,18)
InChIKeyYWQLAFROVGIQIU-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.10
Rot. Bonds2

About [4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate

[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate (PubChem CID 169396141) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is [4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate
PubChem CID169396141
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nc(N)nc(N)c2C#N)cc1
InChIInChI=1S/C13H11N5O2/c1-7(19)20-9-4-2-8(3-5-9)11-10(6-14)12(15)18-13(16)17-11/h2-5H,1H3,(H4,15,16,17,18)
InChIKeyYWQLAFROVGIQIU-UHFFFAOYSA-N
XLogP1.10
TPSA127.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] cyclopropanecarboxylate
CID 169397778
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-methoxyphenyl] acetate
CID 169396062
2-[N-(2-acetyloxyethyl)-4-(2,6-diamino-5-cyanopyrimidin-4-yl)anilino]ethyl acetate
CID 169398358
2,4-diamino-6-[4-(4-tert-butylphenoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398347
2,4-diamino-6-[4-(4-ethylphenoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398736
[5-(2,6-diamino-5-cyanopyrimidin-4-yl)-2-ethoxyphenyl]methyl acetate
CID 169397574
2,4-diamino-6-[4-(2-chloroethoxy)phenyl]pyrimidine-5-carbonitrile
CID 169396266
2,4-diamino-6-(4-hexoxyphenyl)pyrimidine-5-carbonitrile
CID 169396287
6-[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl]pyridine-2-carboxylic acid
CID 169398391
2,4-diamino-6-[4-[(2,5-difluorophenyl)methoxy]phenyl]pyrimidine-5-carbonitrile
CID 169396479
2-amino-6-(4-methoxyphenyl)pyridine-3,4,5-tricarbonitrile
CID 12736666
2,4-diamino-6-(4-butylsulfanylphenyl)pyrimidine-5-carbonitrile
CID 169396556

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate?
The IUPAC name of [4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate (CID 169396141) is [4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate.
What is the SMILES notation for [4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate?
The canonical SMILES for [4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate is CC(=O)Oc1ccc(-c2nc(N)nc(N)c2C#N)cc1.
What is the InChIKey of [4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate?
The InChIKey is YWQLAFROVGIQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-7(19)20-9-4-2-8(3-5-9)11-10(6-14)12(15)18-13(16)17-11/h2-5H,1H3,(H4,15,16,17,18).
What are the key properties of [4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate?
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate has a molecular weight of 269.26 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-diamino-5-cyanopyrimidin-4-yl)phenyl] acetate is sourced from PubChem (CID 169396141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).