1-methyl-3-[(2-methylpyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

C17H23BN4O3 — CID 86683935

IUPAC1-methyl-3-[(2-methylpyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCc1nccc(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)n1
InChIInChI=1S/C17H23BN4O3/c1-11-19-8-7-14(20-11)21-13-9-12(10-22(6)15(13)23)18-24-16(2,3)17(4,5)25-18/h7-10H,1-6H3,(H,19,20,21)
InChIKeyVYYXCCSIUSRZAB-UHFFFAOYSA-N
MW342.21 g/mol
LogP1.53
Rot. Bonds3

About 1-methyl-3-[(2-methylpyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

1-methyl-3-[(2-methylpyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 86683935) has the molecular formula C17H23BN4O3 and a molecular weight of 342.21 g/mol. Its IUPAC name is 1-methyl-3-[(2-methylpyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name1-methyl-3-[(2-methylpyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
PubChem CID86683935
Molecular FormulaC17H23BN4O3
Molecular Weight342.21 g/mol
Exact Mass342.19
IUPAC Name1-methyl-3-[(2-methylpyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCc1nccc(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)n1
InChIInChI=1S/C17H23BN4O3/c1-11-19-8-7-14(20-11)21-13-9-12(10-22(6)15(13)23)18-24-16(2,3)17(4,5)25-18/h7-10H,1-6H3,(H,19,20,21)
InChIKeyVYYXCCSIUSRZAB-UHFFFAOYSA-N
XLogP1.53
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 51.53
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 1-methyl-3-[(2-methylpyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The IUPAC name of 1-methyl-3-[(2-methylpyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 86683935) is 1-methyl-3-[(2-methylpyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.
What is the SMILES notation for 1-methyl-3-[(2-methylpyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The canonical SMILES for 1-methyl-3-[(2-methylpyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is Cc1nccc(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)n1.
What is the InChIKey of 1-methyl-3-[(2-methylpyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The InChIKey is VYYXCCSIUSRZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN4O3/c1-11-19-8-7-14(20-11)21-13-9-12(10-22(6)15(13)23)18-24-16(2,3)17(4,5)25-18/h7-10H,1-6H3,(H,19,20,21).
What are the key properties of 1-methyl-3-[(2-methylpyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
1-methyl-3-[(2-methylpyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 342.21 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2-methylpyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 86683935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).