methyl 3-[benzyl-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate

C23H21N3O5 — CID 55513165

IUPACmethyl 3-[benzyl-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIInChI=1S/C23H21N3O5/c1-30-20(28)11-12-25(13-16-7-3-2-4-8-16)19(27)14-26-15-24-21-17-9-5-6-10-18(17)31-22(21)23(26)29/h2-10,15H,11-14H2,1H3
InChIKeyLANSVXHVOOEQDO-UHFFFAOYSA-N
MW419.44 g/mol
LogP2.73
Rot. Bonds7

About methyl 3-[benzyl-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate

methyl 3-[benzyl-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate (PubChem CID 55513165) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is methyl 3-[benzyl-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate
PubChem CID55513165
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Namemethyl 3-[benzyl-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)Cn1cnc2c(oc3ccccc32)c1=O
InChIInChI=1S/C23H21N3O5/c1-30-20(28)11-12-25(13-16-7-3-2-4-8-16)19(27)14-26-15-24-21-17-9-5-6-10-18(17)31-22(21)23(26)29/h2-10,15H,11-14H2,1H3
InChIKeyLANSVXHVOOEQDO-UHFFFAOYSA-N
XLogP2.73
TPSA94.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate?
The IUPAC name of methyl 3-[benzyl-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate (CID 55513165) is methyl 3-[benzyl-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate?
The canonical SMILES for methyl 3-[benzyl-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate is COC(=O)CCN(Cc1ccccc1)C(=O)Cn1cnc2c(oc3ccccc32)c1=O.
What is the InChIKey of methyl 3-[benzyl-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate?
The InChIKey is LANSVXHVOOEQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-30-20(28)11-12-25(13-16-7-3-2-4-8-16)19(27)14-26-15-24-21-17-9-5-6-10-18(17)31-22(21)23(26)29/h2-10,15H,11-14H2,1H3.
What are the key properties of methyl 3-[benzyl-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate?
methyl 3-[benzyl-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate has a molecular weight of 419.44 g/mol, XLogP of 2.73, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[2-(4-oxo-[1]benzofuro[3,2-d]pyrimidin-3-yl)acetyl]amino]propanoate is sourced from PubChem (CID 55513165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).