2-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-fluorophenoxy]benzonitrile

C17H11FN6O3 — CID 133332520

IUPAC2-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-fluorophenoxy]benzonitrile
SMILESN#Cc1ccccc1Oc1ccc(Nc2ncc([N+](=O)[O-])c(N)n2)cc1F
InChIInChI=1S/C17H11FN6O3/c18-12-7-11(22-17-21-9-13(24(25)26)16(20)23-17)5-6-15(12)27-14-4-2-1-3-10(14)8-19/h1-7,9H,(H3,20,21,22,23)
InChIKeyUKAKNMQWIYJKJH-UHFFFAOYSA-N
MW366.31 g/mol
LogP3.51
Rot. Bonds5

About 2-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-fluorophenoxy]benzonitrile

2-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-fluorophenoxy]benzonitrile (PubChem CID 133332520) has the molecular formula C17H11FN6O3 and a molecular weight of 366.31 g/mol. Its IUPAC name is 2-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-fluorophenoxy]benzonitrile.

Molecular Properties

Compound Name2-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-fluorophenoxy]benzonitrile
PubChem CID133332520
Molecular FormulaC17H11FN6O3
Molecular Weight366.31 g/mol
Exact Mass366.09
IUPAC Name2-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-fluorophenoxy]benzonitrile
SMILESN#Cc1ccccc1Oc1ccc(Nc2ncc([N+](=O)[O-])c(N)n2)cc1F
InChIInChI=1S/C17H11FN6O3/c18-12-7-11(22-17-21-9-13(24(25)26)16(20)23-17)5-6-15(12)27-14-4-2-1-3-10(14)8-19/h1-7,9H,(H3,20,21,22,23)
InChIKeyUKAKNMQWIYJKJH-UHFFFAOYSA-N
XLogP3.51
TPSA139.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

5-nitro-2-N-(3-pyridin-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 133332628
2-N-(2,4-difluorophenyl)-5-nitropyrimidine-2,4-diamine
CID 56724461
2-N-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133274461
5-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-(4-hydroxypiperidin-1-yl)benzonitrile
CID 133324945
2-(4-formyl-2-nitrophenoxy)benzonitrile
CID 9311086
5-nitro-2-N-[3-(2,2,2-trifluoroethyl)phenyl]pyrimidine-2,4-diamine
CID 133331779
5-nitro-2-N-(1-phenylbenzimidazol-5-yl)pyrimidine-2,4-diamine
CID 133384857
5-nitro-2-N-[3-(3,3,3-trifluoropropyl)phenyl]pyrimidine-2,4-diamine
CID 133347703
2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 47158286
5-fluoro-2-(2-nitrophenoxy)benzonitrile
CID 63668372
4-[(4-amino-5-cyanopyrimidin-2-yl)amino]benzenesulfonyl fluoride
CID 22393274
(E)-N'-[4-(2-cyanophenoxy)-3-fluorophenyl]-N-(1H-indazol-5-yl)but-2-enediamide
CID 154860521

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-fluorophenoxy]benzonitrile?
The IUPAC name of 2-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-fluorophenoxy]benzonitrile (CID 133332520) is 2-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-fluorophenoxy]benzonitrile.
What is the SMILES notation for 2-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-fluorophenoxy]benzonitrile?
The canonical SMILES for 2-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-fluorophenoxy]benzonitrile is N#Cc1ccccc1Oc1ccc(Nc2ncc([N+](=O)[O-])c(N)n2)cc1F.
What is the InChIKey of 2-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-fluorophenoxy]benzonitrile?
The InChIKey is UKAKNMQWIYJKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN6O3/c18-12-7-11(22-17-21-9-13(24(25)26)16(20)23-17)5-6-15(12)27-14-4-2-1-3-10(14)8-19/h1-7,9H,(H3,20,21,22,23).
What are the key properties of 2-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-fluorophenoxy]benzonitrile?
2-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-fluorophenoxy]benzonitrile has a molecular weight of 366.31 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-amino-5-nitropyrimidin-2-yl)amino]-2-fluorophenoxy]benzonitrile is sourced from PubChem (CID 133332520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).