(2S)-2-[[5-(3-nitrophenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol

C26H20N4O4 — CID 46855360

IUPAC(2S)-2-[[5-(3-nitrophenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESO=[N+]([O-])c1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIInChI=1S/C26H20N4O4/c31-15-21(17-8-3-1-4-9-17)29-25-23-22(19-12-7-13-20(14-19)30(32)33)24(18-10-5-2-6-11-18)34-26(23)28-16-27-25/h1-14,16,21,31H,15H2,(H,27,28,29)/t21-/m1/s1
InChIKeyVBHDQDBZRZFSML-OAQYLSRUSA-N
MW452.47 g/mol
LogP5.61
Rot. Bonds7

About (2S)-2-[[5-(3-nitrophenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol

(2S)-2-[[5-(3-nitrophenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (PubChem CID 46855360) has the molecular formula C26H20N4O4 and a molecular weight of 452.47 g/mol. Its IUPAC name is (2S)-2-[[5-(3-nitrophenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[[5-(3-nitrophenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
PubChem CID46855360
Molecular FormulaC26H20N4O4
Molecular Weight452.47 g/mol
Exact Mass452.15
IUPAC Name(2S)-2-[[5-(3-nitrophenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
SMILESO=[N+]([O-])c1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
InChIInChI=1S/C26H20N4O4/c31-15-21(17-8-3-1-4-9-17)29-25-23-22(19-12-7-13-20(14-19)30(32)33)24(18-10-5-2-6-11-18)34-26(23)28-16-27-25/h1-14,16,21,31H,15H2,(H,27,28,29)/t21-/m1/s1
InChIKeyVBHDQDBZRZFSML-OAQYLSRUSA-N
XLogP5.61
TPSA114.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-(3-nitrophenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[[5-(3-nitrophenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol (CID 46855360) is (2S)-2-[[5-(3-nitrophenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[[5-(3-nitrophenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[[5-(3-nitrophenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is O=[N+]([O-])c1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1.
What is the InChIKey of (2S)-2-[[5-(3-nitrophenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
The InChIKey is VBHDQDBZRZFSML-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H20N4O4/c31-15-21(17-8-3-1-4-9-17)29-25-23-22(19-12-7-13-20(14-19)30(32)33)24(18-10-5-2-6-11-18)34-26(23)28-16-27-25/h1-14,16,21,31H,15H2,(H,27,28,29)/t21-/m1/s1.
What are the key properties of (2S)-2-[[5-(3-nitrophenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol?
(2S)-2-[[5-(3-nitrophenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol has a molecular weight of 452.47 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-(3-nitrophenyl)-6-phenylfuro[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol is sourced from PubChem (CID 46855360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).