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

C19H15N3O3 — CID 664031

IUPAC(2R)-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid
SMILESC[C@@H](Nc1nc(-c2ccccc2)nc2c1oc1ccccc12)C(=O)O
InChIInChI=1S/C19H15N3O3/c1-11(19(23)24)20-18-16-15(13-9-5-6-10-14(13)25-16)21-17(22-18)12-7-3-2-4-8-12/h2-11H,1H3,(H,23,24)(H,20,21,22)/t11-/m1/s1
InChIKeyVPVMZMQLIYHSQH-LLVKDONJSA-N
MW333.35 g/mol
LogP3.93
Rot. Bonds4

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

(2R)-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid (PubChem CID 664031) has the molecular formula C19H15N3O3 and a molecular weight of 333.35 g/mol. Its IUPAC name is (2R)-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid
PubChem CID664031
Molecular FormulaC19H15N3O3
Molecular Weight333.35 g/mol
Exact Mass333.11
IUPAC Name(2R)-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid
SMILESC[C@@H](Nc1nc(-c2ccccc2)nc2c1oc1ccccc12)C(=O)O
InChIInChI=1S/C19H15N3O3/c1-11(19(23)24)20-18-16-15(13-9-5-6-10-14(13)25-16)21-17(22-18)12-7-3-2-4-8-12/h2-11H,1H3,(H,23,24)(H,20,21,22)/t11-/m1/s1
InChIKeyVPVMZMQLIYHSQH-LLVKDONJSA-N
XLogP3.93
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid?
The IUPAC name of (2R)-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid (CID 664031) is (2R)-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid.
What is the SMILES notation for (2R)-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid?
The canonical SMILES for (2R)-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid is C[C@@H](Nc1nc(-c2ccccc2)nc2c1oc1ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid?
The InChIKey is VPVMZMQLIYHSQH-LLVKDONJSA-N. The full InChI is InChI=1S/C19H15N3O3/c1-11(19(23)24)20-18-16-15(13-9-5-6-10-14(13)25-16)21-17(22-18)12-7-3-2-4-8-12/h2-11H,1H3,(H,23,24)(H,20,21,22)/t11-/m1/s1.
What are the key properties of (2R)-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid?
(2R)-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid has a molecular weight of 333.35 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoic acid is sourced from PubChem (CID 664031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).