methyl 2-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate

C21H16N4O2 — CID 68916021

IUPACmethyl 2-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1ccc2nc(N)nc(-c3ccccc3)c2n1
InChIInChI=1S/C21H16N4O2/c1-27-20(26)15-10-6-5-9-14(15)16-11-12-17-19(23-16)18(25-21(22)24-17)13-7-3-2-4-8-13/h2-12H,1H3,(H2,22,24,25)
InChIKeyXIXMZPVZOBCRST-UHFFFAOYSA-N
MW356.39 g/mol
LogP3.73
Rot. Bonds3

About methyl 2-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate

methyl 2-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate (PubChem CID 68916021) has the molecular formula C21H16N4O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is methyl 2-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate
PubChem CID68916021
Molecular FormulaC21H16N4O2
Molecular Weight356.39 g/mol
Exact Mass356.13
IUPAC Namemethyl 2-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1ccc2nc(N)nc(-c3ccccc3)c2n1
InChIInChI=1S/C21H16N4O2/c1-27-20(26)15-10-6-5-9-14(15)16-11-12-17-19(23-16)18(25-21(22)24-17)13-7-3-2-4-8-13/h2-12H,1H3,(H2,22,24,25)
InChIKeyXIXMZPVZOBCRST-UHFFFAOYSA-N
XLogP3.73
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate?
The IUPAC name of methyl 2-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate (CID 68916021) is methyl 2-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate.
What is the SMILES notation for methyl 2-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate?
The canonical SMILES for methyl 2-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate is COC(=O)c1ccccc1-c1ccc2nc(N)nc(-c3ccccc3)c2n1.
What is the InChIKey of methyl 2-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate?
The InChIKey is XIXMZPVZOBCRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2/c1-27-20(26)15-10-6-5-9-14(15)16-11-12-17-19(23-16)18(25-21(22)24-17)13-7-3-2-4-8-13/h2-12H,1H3,(H2,22,24,25).
What are the key properties of methyl 2-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate?
methyl 2-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate has a molecular weight of 356.39 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate is sourced from PubChem (CID 68916021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).