1-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

C16H21BN4O3 — CID 58043862

IUPAC1-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)cc(Nc2ccncn2)c1=O
InChIInChI=1S/C16H21BN4O3/c1-15(2)16(3,4)24-17(23-15)11-8-12(14(22)21(5)9-11)20-13-6-7-18-10-19-13/h6-10H,1-5H3,(H,18,19,20)
InChIKeyAWWVMSHRMDPPCV-UHFFFAOYSA-N
MW328.18 g/mol
LogP1.22
Rot. Bonds3

About 1-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one

1-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (PubChem CID 58043862) has the molecular formula C16H21BN4O3 and a molecular weight of 328.18 g/mol. Its IUPAC name is 1-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name1-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
PubChem CID58043862
Molecular FormulaC16H21BN4O3
Molecular Weight328.18 g/mol
Exact Mass328.17
IUPAC Name1-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)cc(Nc2ccncn2)c1=O
InChIInChI=1S/C16H21BN4O3/c1-15(2)16(3,4)24-17(23-15)11-8-12(14(22)21(5)9-11)20-13-6-7-18-10-19-13/h6-10H,1-5H3,(H,18,19,20)
InChIKeyAWWVMSHRMDPPCV-UHFFFAOYSA-N
XLogP1.22
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 51.22
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-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The IUPAC name of 1-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one (CID 58043862) is 1-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one.
What is the SMILES notation for 1-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The canonical SMILES for 1-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is Cn1cc(B2OC(C)(C)C(C)(C)O2)cc(Nc2ccncn2)c1=O.
What is the InChIKey of 1-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
The InChIKey is AWWVMSHRMDPPCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN4O3/c1-15(2)16(3,4)24-17(23-15)11-8-12(14(22)21(5)9-11)20-13-6-7-18-10-19-13/h6-10H,1-5H3,(H,18,19,20).
What are the key properties of 1-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one?
1-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one has a molecular weight of 328.18 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(pyrimidin-4-ylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one is sourced from PubChem (CID 58043862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).