7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyrido[3,2-d]pyrimidin-4-one

C13H16BN3O3 — CID 137272926

IUPAC7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyrido[3,2-d]pyrimidin-4-one
SMILESCC1(C)OB(c2cnc3c(=O)[nH]cnc3c2)OC1(C)C
InChIInChI=1S/C13H16BN3O3/c1-12(2)13(3,4)20-14(19-12)8-5-9-10(15-6-8)11(18)17-7-16-9/h5-7H,1-4H3,(H,16,17,18)
InChIKeyCTUTXDDPZZHAKL-UHFFFAOYSA-N
MW273.10 g/mol
LogP0.62
Rot. Bonds1

About 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyrido[3,2-d]pyrimidin-4-one

7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyrido[3,2-d]pyrimidin-4-one (PubChem CID 137272926) has the molecular formula C13H16BN3O3 and a molecular weight of 273.10 g/mol. Its IUPAC name is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyrido[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyrido[3,2-d]pyrimidin-4-one
PubChem CID137272926
Molecular FormulaC13H16BN3O3
Molecular Weight273.10 g/mol
Exact Mass273.13
IUPAC Name7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyrido[3,2-d]pyrimidin-4-one
SMILESCC1(C)OB(c2cnc3c(=O)[nH]cnc3c2)OC1(C)C
InChIInChI=1S/C13H16BN3O3/c1-12(2)13(3,4)20-14(19-12)8-5-9-10(15-6-8)11(18)17-7-16-9/h5-7H,1-4H3,(H,16,17,18)
InChIKeyCTUTXDDPZZHAKL-UHFFFAOYSA-N
XLogP0.62
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.10
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136785592
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazolo[4,5-b]pyridine
CID 163198769
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,6-naphthyridine
CID 175653952
3-fluoro-2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 59535310
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,7-dihydrocyclopenta[b]pyridin-6-one
CID 157499306
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 53216772
3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyridin-2-one
CID 71303008
2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-amine
CID 59619681
3-ethynyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 168973198
2-amino-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-sulfonamide
CID 66781540
3-ethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 90286437
2-fluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoxaline
CID 67172433

Frequently Asked Questions

What is the IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyrido[3,2-d]pyrimidin-4-one?
The IUPAC name of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyrido[3,2-d]pyrimidin-4-one (CID 137272926) is 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyrido[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyrido[3,2-d]pyrimidin-4-one?
The canonical SMILES for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyrido[3,2-d]pyrimidin-4-one is CC1(C)OB(c2cnc3c(=O)[nH]cnc3c2)OC1(C)C.
What is the InChIKey of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyrido[3,2-d]pyrimidin-4-one?
The InChIKey is CTUTXDDPZZHAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BN3O3/c1-12(2)13(3,4)20-14(19-12)8-5-9-10(15-6-8)11(18)17-7-16-9/h5-7H,1-4H3,(H,16,17,18).
What are the key properties of 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyrido[3,2-d]pyrimidin-4-one?
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyrido[3,2-d]pyrimidin-4-one has a molecular weight of 273.10 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-pyrido[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137272926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).