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

C11H10BN5O3 — CID 169398910

IUPAC[3-(2,6-diamino-5-cyanopyrimidin-4-yl)-4-hydroxyphenyl]boronic acid
SMILESN#Cc1c(N)nc(N)nc1-c1cc(B(O)O)ccc1O
InChIInChI=1S/C11H10BN5O3/c13-4-7-9(16-11(15)17-10(7)14)6-3-5(12(19)20)1-2-8(6)18/h1-3,18-20H,(H4,14,15,16,17)
InChIKeyQLBJZAGOTPMLLA-UHFFFAOYSA-N
MW271.05 g/mol
LogP-1.43
Rot. Bonds2

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

[3-(2,6-diamino-5-cyanopyrimidin-4-yl)-4-hydroxyphenyl]boronic acid (PubChem CID 169398910) has the molecular formula C11H10BN5O3 and a molecular weight of 271.05 g/mol. Its IUPAC name is [3-(2,6-diamino-5-cyanopyrimidin-4-yl)-4-hydroxyphenyl]boronic acid.

Molecular Properties

Compound Name[3-(2,6-diamino-5-cyanopyrimidin-4-yl)-4-hydroxyphenyl]boronic acid
PubChem CID169398910
Molecular FormulaC11H10BN5O3
Molecular Weight271.05 g/mol
Exact Mass271.09
IUPAC Name[3-(2,6-diamino-5-cyanopyrimidin-4-yl)-4-hydroxyphenyl]boronic acid
SMILESN#Cc1c(N)nc(N)nc1-c1cc(B(O)O)ccc1O
InChIInChI=1S/C11H10BN5O3/c13-4-7-9(16-11(15)17-10(7)14)6-3-5(12(19)20)1-2-8(6)18/h1-3,18-20H,(H4,14,15,16,17)
InChIKeyQLBJZAGOTPMLLA-UHFFFAOYSA-N
XLogP-1.43
TPSA162.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.05
LogP ≤ 5-1.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-3-ethylphenyl]boronic acid
CID 169397262
2,4-diamino-6-(2,4-dihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169395987
2,4-diamino-6-(2,3,4-trihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396057
2,4-diamino-6-(2-chloro-4-hydroxy-3-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169398514
2,4-diamino-6-(2-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169395991
2,4-diamino-6-(2,3-difluoro-6-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169398963
2,4-diamino-6-(3-bromo-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396130
2,4-diamino-6-(5-hydroxy-2-iodophenyl)pyrimidine-5-carbonitrile
CID 169397267
2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396938
2,4-diamino-6-(2-chlorophenyl)pyrimidine-5-carbonitrile
CID 169398559
[2-butoxy-3-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-methylphenyl]boronic acid
CID 169398937
2,4-diamino-6-(3-ethoxy-4-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169396033

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-diamino-5-cyanopyrimidin-4-yl)-4-hydroxyphenyl]boronic acid?
The IUPAC name of [3-(2,6-diamino-5-cyanopyrimidin-4-yl)-4-hydroxyphenyl]boronic acid (CID 169398910) is [3-(2,6-diamino-5-cyanopyrimidin-4-yl)-4-hydroxyphenyl]boronic acid.
What is the SMILES notation for [3-(2,6-diamino-5-cyanopyrimidin-4-yl)-4-hydroxyphenyl]boronic acid?
The canonical SMILES for [3-(2,6-diamino-5-cyanopyrimidin-4-yl)-4-hydroxyphenyl]boronic acid is N#Cc1c(N)nc(N)nc1-c1cc(B(O)O)ccc1O.
What is the InChIKey of [3-(2,6-diamino-5-cyanopyrimidin-4-yl)-4-hydroxyphenyl]boronic acid?
The InChIKey is QLBJZAGOTPMLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BN5O3/c13-4-7-9(16-11(15)17-10(7)14)6-3-5(12(19)20)1-2-8(6)18/h1-3,18-20H,(H4,14,15,16,17).
What are the key properties of [3-(2,6-diamino-5-cyanopyrimidin-4-yl)-4-hydroxyphenyl]boronic acid?
[3-(2,6-diamino-5-cyanopyrimidin-4-yl)-4-hydroxyphenyl]boronic acid has a molecular weight of 271.05 g/mol, XLogP of -1.43, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-diamino-5-cyanopyrimidin-4-yl)-4-hydroxyphenyl]boronic acid is sourced from PubChem (CID 169398910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).