4-(2-amino-5-fluoropyrimidin-4-yl)oxy-3-iodo-5-nitrobenzonitrile

C11H5FIN5O3 — CID 80880257

IUPAC4-(2-amino-5-fluoropyrimidin-4-yl)oxy-3-iodo-5-nitrobenzonitrile
SMILESN#Cc1cc(I)c(Oc2nc(N)ncc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H5FIN5O3/c12-6-4-16-11(15)17-10(6)21-9-7(13)1-5(3-14)2-8(9)18(19)20/h1-2,4H,(H2,15,16,17)
InChIKeyZYZKOGZMDJVFAN-UHFFFAOYSA-N
MW401.10 g/mol
LogP2.37
Rot. Bonds3

About 4-(2-amino-5-fluoropyrimidin-4-yl)oxy-3-iodo-5-nitrobenzonitrile

4-(2-amino-5-fluoropyrimidin-4-yl)oxy-3-iodo-5-nitrobenzonitrile (PubChem CID 80880257) has the molecular formula C11H5FIN5O3 and a molecular weight of 401.10 g/mol. Its IUPAC name is 4-(2-amino-5-fluoropyrimidin-4-yl)oxy-3-iodo-5-nitrobenzonitrile.

Molecular Properties

Compound Name4-(2-amino-5-fluoropyrimidin-4-yl)oxy-3-iodo-5-nitrobenzonitrile
PubChem CID80880257
Molecular FormulaC11H5FIN5O3
Molecular Weight401.10 g/mol
Exact Mass400.94
IUPAC Name4-(2-amino-5-fluoropyrimidin-4-yl)oxy-3-iodo-5-nitrobenzonitrile
SMILESN#Cc1cc(I)c(Oc2nc(N)ncc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C11H5FIN5O3/c12-6-4-16-11(15)17-10(6)21-9-7(13)1-5(3-14)2-8(9)18(19)20/h1-2,4H,(H2,15,16,17)
InChIKeyZYZKOGZMDJVFAN-UHFFFAOYSA-N
XLogP2.37
TPSA127.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.10
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(4,5-dichloro-2-nitrophenoxy)-5-fluoropyrimidin-2-amine
CID 107501814
4-[(4-chloro-1,3-thiazol-2-yl)oxy]-3-iodo-5-nitrobenzonitrile
CID 83153705
4-(3-cyanophenoxy)-3-iodo-5-nitrobenzonitrile
CID 102818065
4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 79081523
5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
CID 80875910
4-[2-(aminomethyl)prop-2-enoxy]-3-iodo-5-nitrobenzonitrile
CID 103067122
3-iodo-4-[(4-iodophenyl)methoxy]-5-nitrobenzonitrile
CID 65490142
ethyl 2-(4-cyano-2-iodo-6-nitrophenoxy)-2-fluoroacetate
CID 79357134
2-(4-cyano-2-iodo-6-nitrophenoxy)butanamide
CID 55130461
4-[2-(azetidin-3-yl)ethoxy]-3-iodo-5-nitrobenzonitrile
CID 107391696
3-iodo-4-[1-(methylamino)propan-2-yloxy]-5-nitrobenzonitrile
CID 106840015
3-iodo-5-nitro-4-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
CID 94401559

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-5-fluoropyrimidin-4-yl)oxy-3-iodo-5-nitrobenzonitrile?
The IUPAC name of 4-(2-amino-5-fluoropyrimidin-4-yl)oxy-3-iodo-5-nitrobenzonitrile (CID 80880257) is 4-(2-amino-5-fluoropyrimidin-4-yl)oxy-3-iodo-5-nitrobenzonitrile.
What is the SMILES notation for 4-(2-amino-5-fluoropyrimidin-4-yl)oxy-3-iodo-5-nitrobenzonitrile?
The canonical SMILES for 4-(2-amino-5-fluoropyrimidin-4-yl)oxy-3-iodo-5-nitrobenzonitrile is N#Cc1cc(I)c(Oc2nc(N)ncc2F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-amino-5-fluoropyrimidin-4-yl)oxy-3-iodo-5-nitrobenzonitrile?
The InChIKey is ZYZKOGZMDJVFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5FIN5O3/c12-6-4-16-11(15)17-10(6)21-9-7(13)1-5(3-14)2-8(9)18(19)20/h1-2,4H,(H2,15,16,17).
What are the key properties of 4-(2-amino-5-fluoropyrimidin-4-yl)oxy-3-iodo-5-nitrobenzonitrile?
4-(2-amino-5-fluoropyrimidin-4-yl)oxy-3-iodo-5-nitrobenzonitrile has a molecular weight of 401.10 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-5-fluoropyrimidin-4-yl)oxy-3-iodo-5-nitrobenzonitrile is sourced from PubChem (CID 80880257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).