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

C16H20BN5O3 — CID 169398937

IUPAC[2-butoxy-3-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-methylphenyl]boronic acid
SMILESCCCCOc1c(B(O)O)cc(C)cc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C16H20BN5O3/c1-3-4-5-25-14-10(6-9(2)7-12(14)17(23)24)13-11(8-18)15(19)22-16(20)21-13/h6-7,23-24H,3-5H2,1-2H3,(H4,19,20,21,22)
InChIKeyHTJDDCCLFSNMEK-UHFFFAOYSA-N
MW341.18 g/mol
LogP0.35
Rot. Bonds6

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

[2-butoxy-3-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-methylphenyl]boronic acid (PubChem CID 169398937) has the molecular formula C16H20BN5O3 and a molecular weight of 341.18 g/mol. Its IUPAC name is [2-butoxy-3-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-methylphenyl]boronic acid.

Molecular Properties

Compound Name[2-butoxy-3-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-methylphenyl]boronic acid
PubChem CID169398937
Molecular FormulaC16H20BN5O3
Molecular Weight341.18 g/mol
Exact Mass341.17
IUPAC Name[2-butoxy-3-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-methylphenyl]boronic acid
SMILESCCCCOc1c(B(O)O)cc(C)cc1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C16H20BN5O3/c1-3-4-5-25-14-10(6-9(2)7-12(14)17(23)24)13-11(8-18)15(19)22-16(20)21-13/h6-7,23-24H,3-5H2,1-2H3,(H4,19,20,21,22)
InChIKeyHTJDDCCLFSNMEK-UHFFFAOYSA-N
XLogP0.35
TPSA151.30 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.18
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,4-diamino-6-(3,5-dibromo-2-propoxyphenyl)pyrimidine-5-carbonitrile
CID 169398101
2,4-diamino-6-(4-butoxy-3-methylphenyl)pyrimidine-5-carbonitrile
CID 169396506
[2-butoxy-3-(3-cyano-6-methyl-2-oxo-1H-pyridin-4-yl)-5-methylphenyl]boronic acid
CID 168585330
2,4-diamino-6-(2-hexoxyphenyl)pyrimidine-5-carbonitrile
CID 169397618
2,4-diamino-6-(5-bromo-3-iodo-2-propoxyphenyl)pyrimidine-5-carbonitrile
CID 169398106
2,4-diamino-6-(4-hexoxyphenyl)pyrimidine-5-carbonitrile
CID 169396287
[4-(2,6-diamino-5-cyanopyrimidin-4-yl)-3-ethylphenyl]boronic acid
CID 169397262
2,4-diamino-6-(4-butoxy-3-iodo-5-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169398080
2,4-diamino-6-[2-(pentoxymethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396591
[3-(2,6-diamino-5-cyanopyrimidin-4-yl)-4-hydroxyphenyl]boronic acid
CID 169398910
2,4-diamino-6-(2-hydroxy-4-methoxyphenyl)pyrimidine-5-carbonitrile
CID 169395991
2,4-diamino-6-(3-butoxy-6-chloro-2-fluorophenyl)pyrimidine-5-carbonitrile
CID 169398257

Frequently Asked Questions

What is the IUPAC name of [2-butoxy-3-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-methylphenyl]boronic acid?
The IUPAC name of [2-butoxy-3-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-methylphenyl]boronic acid (CID 169398937) is [2-butoxy-3-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-methylphenyl]boronic acid.
What is the SMILES notation for [2-butoxy-3-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-methylphenyl]boronic acid?
The canonical SMILES for [2-butoxy-3-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-methylphenyl]boronic acid is CCCCOc1c(B(O)O)cc(C)cc1-c1nc(N)nc(N)c1C#N.
What is the InChIKey of [2-butoxy-3-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-methylphenyl]boronic acid?
The InChIKey is HTJDDCCLFSNMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BN5O3/c1-3-4-5-25-14-10(6-9(2)7-12(14)17(23)24)13-11(8-18)15(19)22-16(20)21-13/h6-7,23-24H,3-5H2,1-2H3,(H4,19,20,21,22).
What are the key properties of [2-butoxy-3-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-methylphenyl]boronic acid?
[2-butoxy-3-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-methylphenyl]boronic acid has a molecular weight of 341.18 g/mol, XLogP of 0.35, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butoxy-3-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-methylphenyl]boronic acid is sourced from PubChem (CID 169398937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).