2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]acetic acid

C18H13N3O3 — CID 3646028

IUPAC2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]acetic acid
SMILESO=C(O)CNc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIInChI=1S/C18H13N3O3/c22-14(23)10-19-18-16-15(12-8-4-5-9-13(12)24-16)20-17(21-18)11-6-2-1-3-7-11/h1-9H,10H2,(H,22,23)(H,19,20,21)
InChIKeyXXIMMYBCFAYQEV-UHFFFAOYSA-N
MW319.32 g/mol
LogP3.54
Rot. Bonds4

About 2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]acetic acid

2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]acetic acid (PubChem CID 3646028) has the molecular formula C18H13N3O3 and a molecular weight of 319.32 g/mol. Its IUPAC name is 2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]acetic acid
PubChem CID3646028
Molecular FormulaC18H13N3O3
Molecular Weight319.32 g/mol
Exact Mass319.10
IUPAC Name2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]acetic acid
SMILESO=C(O)CNc1nc(-c2ccccc2)nc2c1oc1ccccc12
InChIInChI=1S/C18H13N3O3/c22-14(23)10-19-18-16-15(12-8-4-5-9-13(12)24-16)20-17(21-18)11-6-2-1-3-7-11/h1-9H,10H2,(H,22,23)(H,19,20,21)
InChIKeyXXIMMYBCFAYQEV-UHFFFAOYSA-N
XLogP3.54
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]acetic acid?
The IUPAC name of 2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]acetic acid (CID 3646028) is 2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]acetic acid?
The canonical SMILES for 2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]acetic acid is O=C(O)CNc1nc(-c2ccccc2)nc2c1oc1ccccc12.
What is the InChIKey of 2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]acetic acid?
The InChIKey is XXIMMYBCFAYQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3/c22-14(23)10-19-18-16-15(12-8-4-5-9-13(12)24-16)20-17(21-18)11-6-2-1-3-7-11/h1-9H,10H2,(H,22,23)(H,19,20,21).
What are the key properties of 2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]acetic acid?
2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]acetic acid has a molecular weight of 319.32 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]acetic acid is sourced from PubChem (CID 3646028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).