[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]boronic acid

C11H18BN3O3S — CID 174156463

IUPAC[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]boronic acid
SMILESCSc1ncc(B(O)O)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C11H18BN3O3S/c1-19-11-13-6-9(12(17)18)10(15-11)14-7-2-4-8(16)5-3-7/h6-8,16-18H,2-5H2,1H3,(H,13,14,15)
InChIKeyAYWQHUARGPFLAI-UHFFFAOYSA-N
MW283.16 g/mol
LogP-0.41
Rot. Bonds4

About [4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]boronic acid

[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]boronic acid (PubChem CID 174156463) has the molecular formula C11H18BN3O3S and a molecular weight of 283.16 g/mol. Its IUPAC name is [4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]boronic acid.

Molecular Properties

Compound Name[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]boronic acid
PubChem CID174156463
Molecular FormulaC11H18BN3O3S
Molecular Weight283.16 g/mol
Exact Mass283.12
IUPAC Name[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]boronic acid
SMILESCSc1ncc(B(O)O)c(NC2CCC(O)CC2)n1
InChIInChI=1S/C11H18BN3O3S/c1-19-11-13-6-9(12(17)18)10(15-11)14-7-2-4-8(16)5-3-7/h6-8,16-18H,2-5H2,1H3,(H,13,14,15)
InChIKeyAYWQHUARGPFLAI-UHFFFAOYSA-N
XLogP-0.41
TPSA98.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 5-0.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]boronic acid?
The IUPAC name of [4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]boronic acid (CID 174156463) is [4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]boronic acid.
What is the SMILES notation for [4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]boronic acid?
The canonical SMILES for [4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]boronic acid is CSc1ncc(B(O)O)c(NC2CCC(O)CC2)n1.
What is the InChIKey of [4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]boronic acid?
The InChIKey is AYWQHUARGPFLAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BN3O3S/c1-19-11-13-6-9(12(17)18)10(15-11)14-7-2-4-8(16)5-3-7/h6-8,16-18H,2-5H2,1H3,(H,13,14,15).
What are the key properties of [4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]boronic acid?
[4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]boronic acid has a molecular weight of 283.16 g/mol, XLogP of -0.41, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hydroxycyclohexyl)amino]-2-methylsulfanylpyrimidin-5-yl]boronic acid is sourced from PubChem (CID 174156463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).