3-[(1S)-1-pyrimidin-5-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

C17H23BN4O3 — CID 164859707

IUPAC3-[(1S)-1-pyrimidin-5-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESC[C@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N)c1cncnc1
InChIInChI=1S/C17H23BN4O3/c1-11(12-7-20-10-21-8-12)23-14-6-13(9-22-15(14)19)18-24-16(2,3)17(4,5)25-18/h6-11H,1-5H3,(H2,19,22)/t11-/m0/s1
InChIKeyMTRLSGXFDCGPQQ-NSHDSACASA-N
MW342.21 g/mol
LogP1.89
Rot. Bonds4

About 3-[(1S)-1-pyrimidin-5-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine

3-[(1S)-1-pyrimidin-5-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (PubChem CID 164859707) has the molecular formula C17H23BN4O3 and a molecular weight of 342.21 g/mol. Its IUPAC name is 3-[(1S)-1-pyrimidin-5-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.

Molecular Properties

Compound Name3-[(1S)-1-pyrimidin-5-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
PubChem CID164859707
Molecular FormulaC17H23BN4O3
Molecular Weight342.21 g/mol
Exact Mass342.19
IUPAC Name3-[(1S)-1-pyrimidin-5-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
SMILESC[C@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N)c1cncnc1
InChIInChI=1S/C17H23BN4O3/c1-11(12-7-20-10-21-8-12)23-14-6-13(9-22-15(14)19)18-24-16(2,3)17(4,5)25-18/h6-11H,1-5H3,(H2,19,22)/t11-/m0/s1
InChIKeyMTRLSGXFDCGPQQ-NSHDSACASA-N
XLogP1.89
TPSA92.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 51.89
H-Bond Donors ≤ 51
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 3-[(1S)-1-pyrimidin-5-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The IUPAC name of 3-[(1S)-1-pyrimidin-5-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine (CID 164859707) is 3-[(1S)-1-pyrimidin-5-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine.
What is the SMILES notation for 3-[(1S)-1-pyrimidin-5-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The canonical SMILES for 3-[(1S)-1-pyrimidin-5-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is C[C@H](Oc1cc(B2OC(C)(C)C(C)(C)O2)cnc1N)c1cncnc1.
What is the InChIKey of 3-[(1S)-1-pyrimidin-5-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
The InChIKey is MTRLSGXFDCGPQQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H23BN4O3/c1-11(12-7-20-10-21-8-12)23-14-6-13(9-22-15(14)19)18-24-16(2,3)17(4,5)25-18/h6-11H,1-5H3,(H2,19,22)/t11-/m0/s1.
What are the key properties of 3-[(1S)-1-pyrimidin-5-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine?
3-[(1S)-1-pyrimidin-5-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine has a molecular weight of 342.21 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-pyrimidin-5-ylethoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine is sourced from PubChem (CID 164859707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).