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

C17H25BN4O3 — CID 163835802

IUPAC1-methyl-3-[(1-methyl-2H-pyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCN1C=CC(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)=NC1
InChIInChI=1S/C17H25BN4O3/c1-16(2)17(3,4)25-18(24-16)12-9-13(15(23)22(6)10-12)20-14-7-8-21(5)11-19-14/h7-10H,11H2,1-6H3,(H,19,20)
InChIKeyOHQJGHRLQHUCSJ-UHFFFAOYSA-N
MW344.22 g/mol
LogP0.91
Rot. Bonds2

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

1-methyl-3-[(1-methyl-2H-pyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 163835802) has the molecular formula C17H25BN4O3 and a molecular weight of 344.22 g/mol. Its IUPAC name is 1-methyl-3-[(1-methyl-2H-pyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name1-methyl-3-[(1-methyl-2H-pyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
PubChem CID163835802
Molecular FormulaC17H25BN4O3
Molecular Weight344.22 g/mol
Exact Mass344.20
IUPAC Name1-methyl-3-[(1-methyl-2H-pyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCN1C=CC(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)=NC1
InChIInChI=1S/C17H25BN4O3/c1-16(2)17(3,4)25-18(24-16)12-9-13(15(23)22(6)10-12)20-14-7-8-21(5)11-19-14/h7-10H,11H2,1-6H3,(H,19,20)
InChIKeyOHQJGHRLQHUCSJ-UHFFFAOYSA-N
XLogP0.91
TPSA68.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 50.91
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-[(1-methyl-2H-pyrimidin-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-[(1-methyl-2H-pyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 163835802) is 1-methyl-3-[(1-methyl-2H-pyrimidin-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-[(1-methyl-2H-pyrimidin-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-[(1-methyl-2H-pyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is CN1C=CC(Nc2cc(B3OC(C)(C)C(C)(C)O3)cn(C)c2=O)=NC1.
What is the InChIKey of 1-methyl-3-[(1-methyl-2H-pyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The InChIKey is OHQJGHRLQHUCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BN4O3/c1-16(2)17(3,4)25-18(24-16)12-9-13(15(23)22(6)10-12)20-14-7-8-21(5)11-19-14/h7-10H,11H2,1-6H3,(H,19,20).
What are the key properties of 1-methyl-3-[(1-methyl-2H-pyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
1-methyl-3-[(1-methyl-2H-pyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 344.22 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1-methyl-2H-pyrimidin-4-yl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 163835802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).