2,3-dihydroxy-1-[3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

C18H29BN4O5 — CID 71634962

IUPAC2,3-dihydroxy-1-[3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
SMILESCC1CN(C(=O)C(O)CO)CCN1c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C18H29BN4O5/c1-12-10-22(15(26)14(25)11-24)6-7-23(12)16-20-8-13(9-21-16)19-27-17(2,3)18(4,5)28-19/h8-9,12,14,24-25H,6-7,10-11H2,1-5H3
InChIKeyYDFDBGQQXPQPAF-UHFFFAOYSA-N
MW392.27 g/mol
LogP-0.83
Rot. Bonds4

About 2,3-dihydroxy-1-[3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one

2,3-dihydroxy-1-[3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 71634962) has the molecular formula C18H29BN4O5 and a molecular weight of 392.27 g/mol. Its IUPAC name is 2,3-dihydroxy-1-[3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-1-[3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
PubChem CID71634962
Molecular FormulaC18H29BN4O5
Molecular Weight392.27 g/mol
Exact Mass392.22
IUPAC Name2,3-dihydroxy-1-[3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one
SMILESCC1CN(C(=O)C(O)CO)CCN1c1ncc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C18H29BN4O5/c1-12-10-22(15(26)14(25)11-24)6-7-23(12)16-20-8-13(9-21-16)19-27-17(2,3)18(4,5)28-19/h8-9,12,14,24-25H,6-7,10-11H2,1-5H3
InChIKeyYDFDBGQQXPQPAF-UHFFFAOYSA-N
XLogP-0.83
TPSA108.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 2,3-dihydroxy-1-[3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2,3-dihydroxy-1-[3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one (CID 71634962) is 2,3-dihydroxy-1-[3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2,3-dihydroxy-1-[3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2,3-dihydroxy-1-[3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is CC1CN(C(=O)C(O)CO)CCN1c1ncc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 2,3-dihydroxy-1-[3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
The InChIKey is YDFDBGQQXPQPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BN4O5/c1-12-10-22(15(26)14(25)11-24)6-7-23(12)16-20-8-13(9-21-16)19-27-17(2,3)18(4,5)28-19/h8-9,12,14,24-25H,6-7,10-11H2,1-5H3.
What are the key properties of 2,3-dihydroxy-1-[3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one?
2,3-dihydroxy-1-[3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 392.27 g/mol, XLogP of -0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-1-[3-methyl-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 71634962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).