5-tert-butyl-3-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]selenophene-2-carboxamide

C21H20N4O2Se — CID 86698292

IUPAC5-tert-butyl-3-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]selenophene-2-carboxamide
SMILESCC(C)(C)c1cc(Nc2ncnc3oc(-c4ccccc4)cc23)c(C(N)=O)[se]1
InChIInChI=1S/C21H20N4O2Se/c1-21(2,3)16-10-14(17(28-16)18(22)26)25-19-13-9-15(12-7-5-4-6-8-12)27-20(13)24-11-23-19/h4-11H,1-3H3,(H2,22,26)(H,23,24,25)
InChIKeyGRBBXEVBRFKUFM-UHFFFAOYSA-N
MW439.38 g/mol
LogP4.09
Rot. Bonds4

About 5-tert-butyl-3-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]selenophene-2-carboxamide

5-tert-butyl-3-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]selenophene-2-carboxamide (PubChem CID 86698292) has the molecular formula C21H20N4O2Se and a molecular weight of 439.38 g/mol. Its IUPAC name is 5-tert-butyl-3-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]selenophene-2-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-3-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]selenophene-2-carboxamide
PubChem CID86698292
Molecular FormulaC21H20N4O2Se
Molecular Weight439.38 g/mol
Exact Mass440.08
IUPAC Name5-tert-butyl-3-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]selenophene-2-carboxamide
SMILESCC(C)(C)c1cc(Nc2ncnc3oc(-c4ccccc4)cc23)c(C(N)=O)[se]1
InChIInChI=1S/C21H20N4O2Se/c1-21(2,3)16-10-14(17(28-16)18(22)26)25-19-13-9-15(12-7-5-4-6-8-12)27-20(13)24-11-23-19/h4-11H,1-3H3,(H2,22,26)(H,23,24,25)
InChIKeyGRBBXEVBRFKUFM-UHFFFAOYSA-N
XLogP4.09
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]selenophene-2-carboxamide?
The IUPAC name of 5-tert-butyl-3-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]selenophene-2-carboxamide (CID 86698292) is 5-tert-butyl-3-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]selenophene-2-carboxamide.
What is the SMILES notation for 5-tert-butyl-3-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]selenophene-2-carboxamide?
The canonical SMILES for 5-tert-butyl-3-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]selenophene-2-carboxamide is CC(C)(C)c1cc(Nc2ncnc3oc(-c4ccccc4)cc23)c(C(N)=O)[se]1.
What is the InChIKey of 5-tert-butyl-3-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]selenophene-2-carboxamide?
The InChIKey is GRBBXEVBRFKUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2Se/c1-21(2,3)16-10-14(17(28-16)18(22)26)25-19-13-9-15(12-7-5-4-6-8-12)27-20(13)24-11-23-19/h4-11H,1-3H3,(H2,22,26)(H,23,24,25).
What are the key properties of 5-tert-butyl-3-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]selenophene-2-carboxamide?
5-tert-butyl-3-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]selenophene-2-carboxamide has a molecular weight of 439.38 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-[(6-phenylfuro[2,3-d]pyrimidin-4-yl)amino]selenophene-2-carboxamide is sourced from PubChem (CID 86698292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).