methyl 2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate

C18H13N3O4 — CID 164866425

IUPACmethyl 2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cccc2cc(Cn3cnc4ccncc4c3=O)oc12
InChIInChI=1S/C18H13N3O4/c1-24-18(23)13-4-2-3-11-7-12(25-16(11)13)9-21-10-20-15-5-6-19-8-14(15)17(21)22/h2-8,10H,9H2,1H3
InChIKeyVLPYMOIPVWEULC-UHFFFAOYSA-N
MW335.32 g/mol
LogP2.37
Rot. Bonds3

About methyl 2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate

methyl 2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate (PubChem CID 164866425) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is methyl 2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate
PubChem CID164866425
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Namemethyl 2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cccc2cc(Cn3cnc4ccncc4c3=O)oc12
InChIInChI=1S/C18H13N3O4/c1-24-18(23)13-4-2-3-11-7-12(25-16(11)13)9-21-10-20-15-5-6-19-8-14(15)17(21)22/h2-8,10H,9H2,1H3
InChIKeyVLPYMOIPVWEULC-UHFFFAOYSA-N
XLogP2.37
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate (CID 164866425) is methyl 2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate is COC(=O)c1cccc2cc(Cn3cnc4ccncc4c3=O)oc12.
What is the InChIKey of methyl 2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate?
The InChIKey is VLPYMOIPVWEULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O4/c1-24-18(23)13-4-2-3-11-7-12(25-16(11)13)9-21-10-20-15-5-6-19-8-14(15)17(21)22/h2-8,10H,9H2,1H3.
What are the key properties of methyl 2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate?
methyl 2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate has a molecular weight of 335.32 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-oxopyrido[4,3-d]pyrimidin-3-yl)methyl]-1-benzofuran-7-carboxylate is sourced from PubChem (CID 164866425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).