1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone

C17H27BN4O3 — CID 99867847

IUPAC1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)[C@@H](C)C1
InChIInChI=1S/C17H27BN4O3/c1-12-11-21(13(2)23)7-8-22(12)15-19-9-14(10-20-15)18-24-16(3,4)17(5,6)25-18/h9-10,12H,7-8,11H2,1-6H3/t12-/m0/s1
InChIKeyUTKRGQIXCYNUJH-LBPRGKRZSA-N
MW346.24 g/mol
LogP0.83
Rot. Bonds2

About 1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 99867847) has the molecular formula C17H27BN4O3 and a molecular weight of 346.24 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID99867847
Molecular FormulaC17H27BN4O3
Molecular Weight346.24 g/mol
Exact Mass346.22
IUPAC Name1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)[C@@H](C)C1
InChIInChI=1S/C17H27BN4O3/c1-12-11-21(13(2)23)7-8-22(12)15-19-9-14(10-20-15)18-24-16(3,4)17(5,6)25-18/h9-10,12H,7-8,11H2,1-6H3/t12-/m0/s1
InChIKeyUTKRGQIXCYNUJH-LBPRGKRZSA-N
XLogP0.83
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.24
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 99867847) is 1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ncc(B3OC(C)(C)C(C)(C)O3)cn2)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is UTKRGQIXCYNUJH-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H27BN4O3/c1-12-11-21(13(2)23)7-8-22(12)15-19-9-14(10-20-15)18-24-16(3,4)17(5,6)25-18/h9-10,12H,7-8,11H2,1-6H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 346.24 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 99867847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).