methyl 5-chloro-2-[(5-oxopyrido[4,3-d]pyrimidin-6-yl)methyl]-1-benzofuran-7-carboxylate

C18H12ClN3O4 — CID 164866738

IUPACmethyl 5-chloro-2-[(5-oxopyrido[4,3-d]pyrimidin-6-yl)methyl]-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2cc(Cn3ccc4ncncc4c3=O)oc12
InChIInChI=1S/C18H12ClN3O4/c1-25-18(24)13-6-11(19)4-10-5-12(26-16(10)13)8-22-3-2-15-14(17(22)23)7-20-9-21-15/h2-7,9H,8H2,1H3
InChIKeyZENMJUQFCMXPQT-UHFFFAOYSA-N
MW369.76 g/mol
LogP3.03
Rot. Bonds3

About methyl 5-chloro-2-[(5-oxopyrido[4,3-d]pyrimidin-6-yl)methyl]-1-benzofuran-7-carboxylate

methyl 5-chloro-2-[(5-oxopyrido[4,3-d]pyrimidin-6-yl)methyl]-1-benzofuran-7-carboxylate (PubChem CID 164866738) has the molecular formula C18H12ClN3O4 and a molecular weight of 369.76 g/mol. Its IUPAC name is methyl 5-chloro-2-[(5-oxopyrido[4,3-d]pyrimidin-6-yl)methyl]-1-benzofuran-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[(5-oxopyrido[4,3-d]pyrimidin-6-yl)methyl]-1-benzofuran-7-carboxylate
PubChem CID164866738
Molecular FormulaC18H12ClN3O4
Molecular Weight369.76 g/mol
Exact Mass369.05
IUPAC Namemethyl 5-chloro-2-[(5-oxopyrido[4,3-d]pyrimidin-6-yl)methyl]-1-benzofuran-7-carboxylate
SMILESCOC(=O)c1cc(Cl)cc2cc(Cn3ccc4ncncc4c3=O)oc12
InChIInChI=1S/C18H12ClN3O4/c1-25-18(24)13-6-11(19)4-10-5-12(26-16(10)13)8-22-3-2-15-14(17(22)23)7-20-9-21-15/h2-7,9H,8H2,1H3
InChIKeyZENMJUQFCMXPQT-UHFFFAOYSA-N
XLogP3.03
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.76
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[(5-oxopyrido[4,3-d]pyrimidin-6-yl)methyl]-1-benzofuran-7-carboxylate?
The IUPAC name of methyl 5-chloro-2-[(5-oxopyrido[4,3-d]pyrimidin-6-yl)methyl]-1-benzofuran-7-carboxylate (CID 164866738) is methyl 5-chloro-2-[(5-oxopyrido[4,3-d]pyrimidin-6-yl)methyl]-1-benzofuran-7-carboxylate.
What is the SMILES notation for methyl 5-chloro-2-[(5-oxopyrido[4,3-d]pyrimidin-6-yl)methyl]-1-benzofuran-7-carboxylate?
The canonical SMILES for methyl 5-chloro-2-[(5-oxopyrido[4,3-d]pyrimidin-6-yl)methyl]-1-benzofuran-7-carboxylate is COC(=O)c1cc(Cl)cc2cc(Cn3ccc4ncncc4c3=O)oc12.
What is the InChIKey of methyl 5-chloro-2-[(5-oxopyrido[4,3-d]pyrimidin-6-yl)methyl]-1-benzofuran-7-carboxylate?
The InChIKey is ZENMJUQFCMXPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O4/c1-25-18(24)13-6-11(19)4-10-5-12(26-16(10)13)8-22-3-2-15-14(17(22)23)7-20-9-21-15/h2-7,9H,8H2,1H3.
What are the key properties of methyl 5-chloro-2-[(5-oxopyrido[4,3-d]pyrimidin-6-yl)methyl]-1-benzofuran-7-carboxylate?
methyl 5-chloro-2-[(5-oxopyrido[4,3-d]pyrimidin-6-yl)methyl]-1-benzofuran-7-carboxylate has a molecular weight of 369.76 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[(5-oxopyrido[4,3-d]pyrimidin-6-yl)methyl]-1-benzofuran-7-carboxylate is sourced from PubChem (CID 164866738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).