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

C20H17N3O3 — CID 5177568

IUPAC2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
SMILESCc1nc(NC(Cc2ccccc2)C(=O)O)c2oc3ccccc3c2n1
InChIInChI=1S/C20H17N3O3/c1-12-21-17-14-9-5-6-10-16(14)26-18(17)19(22-12)23-15(20(24)25)11-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyRXYAOWWCBNEJFM-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.79
Rot. Bonds5

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

2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid (PubChem CID 5177568) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
PubChem CID5177568
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid
SMILESCc1nc(NC(Cc2ccccc2)C(=O)O)c2oc3ccccc3c2n1
InChIInChI=1S/C20H17N3O3/c1-12-21-17-14-9-5-6-10-16(14)26-18(17)19(22-12)23-15(20(24)25)11-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyRXYAOWWCBNEJFM-UHFFFAOYSA-N
XLogP3.79
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

N-butan-2-yl-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 3980878
N-[(2R)-butan-2-yl]-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 6546749
(2R)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]butan-1-ol
CID 943812
(2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-phenylpropanoate
CID 6949779
(2R,3S)-3-methyl-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]pentanoic acid
CID 2068766
2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-1-morpholin-4-yl-3-phenylpropan-1-one
CID 133474377
(2R)-2-[(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]propanoate
CID 7177417
2-[[4,6-bis[(1-carboxy-2-phenylethyl)amino]-1,3,5-triazin-2-yl]amino]-3-phenylpropanoic acid
CID 90051144
(2R)-2-(acridin-9-ylamino)-3-phenylpropanoic acid
CID 7723199
N-benzyl-8-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 3749039
2-methyl-4-(4-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 130266426
4-chloro-2-methyl-[1]benzofuro[3,2-d]pyrimidine
CID 603361

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid (CID 5177568) is 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid is Cc1nc(NC(Cc2ccccc2)C(=O)O)c2oc3ccccc3c2n1.
What is the InChIKey of 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
The InChIKey is RXYAOWWCBNEJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-12-21-17-14-9-5-6-10-16(14)26-18(17)19(22-12)23-15(20(24)25)11-13-7-3-2-4-8-13/h2-10,15H,11H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid?
2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid has a molecular weight of 347.37 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)amino]-3-phenylpropanoic acid is sourced from PubChem (CID 5177568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).