[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-3-ethylphenyl]boronic acid

C13H14BN5O2 — CID 169397262

IUPAC[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-3-ethylphenyl]boronic acid
SMILESCCc1cc(B(O)O)ccc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C13H14BN5O2/c1-2-7-5-8(14(20)21)3-4-9(7)11-10(6-15)12(16)19-13(17)18-11/h3-5,20-21H,2H2,1H3,(H4,16,17,18,19)
InChIKeyXCQBKIPVUTULRH-UHFFFAOYSA-N
MW283.10 g/mol
LogP-0.58
Rot. Bonds3

About [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-3-ethylphenyl]boronic acid

[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-3-ethylphenyl]boronic acid (PubChem CID 169397262) has the molecular formula C13H14BN5O2 and a molecular weight of 283.10 g/mol. Its IUPAC name is [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-3-ethylphenyl]boronic acid.

Molecular Properties

Compound Name[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-3-ethylphenyl]boronic acid
PubChem CID169397262
Molecular FormulaC13H14BN5O2
Molecular Weight283.10 g/mol
Exact Mass283.12
IUPAC Name[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-3-ethylphenyl]boronic acid
SMILESCCc1cc(B(O)O)ccc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C13H14BN5O2/c1-2-7-5-8(14(20)21)3-4-9(7)11-10(6-15)12(16)19-13(17)18-11/h3-5,20-21H,2H2,1H3,(H4,16,17,18,19)
InChIKeyXCQBKIPVUTULRH-UHFFFAOYSA-N
XLogP-0.58
TPSA142.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.10
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,6-diamino-5-cyanopyrimidin-4-yl)-4-hydroxyphenyl]boronic acid
CID 169398910
2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396057
[4-(2-amino-3,5-dicyano-6-oxo-1H-pyridin-4-yl)-3-ethylphenyl]boronic acid
CID 169394273
2,4-diamino-6-(2,4-dihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169395987
[2-butoxy-3-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-methylphenyl]boronic acid
CID 169398937
2,4-diamino-6-(2-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169395991
2,4-diamino-6-[2-(butan-2-yloxymethyl)-4-fluorophenyl]pyrimidine-5-carbonitrile
CID 169396782
2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile
CID 169396212
2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid
CID 169396969
2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-iodobenzoic acid
CID 169396965
2,4-diamino-6-(2-chloro-4-hydroxy-3-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169398514
N-[2-(2,6-diamino-5-cyanopyrimidin-4-yl)-4,5-dimethylphenyl]acetamide
CID 169398282

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-3-ethylphenyl]boronic acid?
The IUPAC name of [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-3-ethylphenyl]boronic acid (CID 169397262) is [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-3-ethylphenyl]boronic acid.
What is the SMILES notation for [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-3-ethylphenyl]boronic acid?
The canonical SMILES for [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-3-ethylphenyl]boronic acid is CCc1cc(B(O)O)ccc1-c1nc(N)nc(N)c1C#N.
What is the InChIKey of [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-3-ethylphenyl]boronic acid?
The InChIKey is XCQBKIPVUTULRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BN5O2/c1-2-7-5-8(14(20)21)3-4-9(7)11-10(6-15)12(16)19-13(17)18-11/h3-5,20-21H,2H2,1H3,(H4,16,17,18,19).
What are the key properties of [4-(2,6-diamino-5-cyanopyrimidin-4-yl)-3-ethylphenyl]boronic acid?
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-3-ethylphenyl]boronic acid has a molecular weight of 283.10 g/mol, XLogP of -0.58, 3 rotatable bonds, 4 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)-3-ethylphenyl]boronic acid is sourced from PubChem (CID 169397262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).