methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate

C20H17BrN4O2 — CID 121456077

IUPACmethyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate
SMILESCOC(=O)c1cc(Br)ccc1N1CCc2nc(-c3ccccn3)ncc2C1
InChIInChI=1S/C20H17BrN4O2/c1-27-20(26)15-10-14(21)5-6-18(15)25-9-7-16-13(12-25)11-23-19(24-16)17-4-2-3-8-22-17/h2-6,8,10-11H,7,9,12H2,1H3
InChIKeyYYFRYNCMFFOKQX-UHFFFAOYSA-N
MW425.29 g/mol
LogP3.65
Rot. Bonds3

About methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate

methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate (PubChem CID 121456077) has the molecular formula C20H17BrN4O2 and a molecular weight of 425.29 g/mol. Its IUPAC name is methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate
PubChem CID121456077
Molecular FormulaC20H17BrN4O2
Molecular Weight425.29 g/mol
Exact Mass424.05
IUPAC Namemethyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate
SMILESCOC(=O)c1cc(Br)ccc1N1CCc2nc(-c3ccccn3)ncc2C1
InChIInChI=1S/C20H17BrN4O2/c1-27-20(26)15-10-14(21)5-6-18(15)25-9-7-16-13(12-25)11-23-19(24-16)17-4-2-3-8-22-17/h2-6,8,10-11H,7,9,12H2,1H3
InChIKeyYYFRYNCMFFOKQX-UHFFFAOYSA-N
XLogP3.65
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate?
The IUPAC name of methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate (CID 121456077) is methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate.
What is the SMILES notation for methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate?
The canonical SMILES for methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate is COC(=O)c1cc(Br)ccc1N1CCc2nc(-c3ccccn3)ncc2C1.
What is the InChIKey of methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate?
The InChIKey is YYFRYNCMFFOKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2/c1-27-20(26)15-10-14(21)5-6-18(15)25-9-7-16-13(12-25)11-23-19(24-16)17-4-2-3-8-22-17/h2-6,8,10-11H,7,9,12H2,1H3.
What are the key properties of methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate?
methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate has a molecular weight of 425.29 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)benzoate is sourced from PubChem (CID 121456077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).