5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine

C11H8ClFN4O3 — CID 80875623

IUPAC5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine
SMILESCNc1ncc(Cl)c(Oc2cc(F)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H8ClFN4O3/c1-14-11-15-5-7(12)10(16-11)20-9-4-6(13)2-3-8(9)17(18)19/h2-5H,1H3,(H,14,15,16)
InChIKeyIZDJNQGGWVYRBV-UHFFFAOYSA-N
MW298.66 g/mol
LogP3.01
Rot. Bonds4

About 5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine

5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine (PubChem CID 80875623) has the molecular formula C11H8ClFN4O3 and a molecular weight of 298.66 g/mol. Its IUPAC name is 5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine
PubChem CID80875623
Molecular FormulaC11H8ClFN4O3
Molecular Weight298.66 g/mol
Exact Mass298.03
IUPAC Name5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine
SMILESCNc1ncc(Cl)c(Oc2cc(F)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C11H8ClFN4O3/c1-14-11-15-5-7(12)10(16-11)20-9-4-6(13)2-3-8(9)17(18)19/h2-5H,1H3,(H,14,15,16)
InChIKeyIZDJNQGGWVYRBV-UHFFFAOYSA-N
XLogP3.01
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.66
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-dichloro-6-(5-fluoro-2-nitrophenoxy)-N-methylpyridin-2-amine
CID 102760813
5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine
CID 80871950
4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine
CID 80873875
5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine
CID 80872739
5-bromo-2-chloro-4-(5-fluoro-2-nitrophenoxy)pyrimidine
CID 79075513
5-fluoro-N-methyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
CID 80875822
5-chloro-4-(5-fluoro-2-nitrophenoxy)-1H-pyrimidin-6-one
CID 114676307
5-bromo-4-(2,5-difluoro-4-nitrophenoxy)-N-methylpyrimidin-2-amine
CID 80880025
[5-chloro-4-(2-chloro-4-fluorophenoxy)pyrimidin-2-yl]hydrazine
CID 80918493
3-bromo-2-(5-fluoro-2-nitrophenoxy)-5-methylpyridine
CID 105368287
6-(5-fluoro-2-methylphenoxy)-N-methyl-5-nitropyridin-2-amine
CID 102989036
[5-chloro-4-(4-methoxy-2-nitrophenoxy)pyrimidin-2-yl]hydrazine
CID 80911443

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine?
The IUPAC name of 5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine (CID 80875623) is 5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine.
What is the SMILES notation for 5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine?
The canonical SMILES for 5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine is CNc1ncc(Cl)c(Oc2cc(F)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine?
The InChIKey is IZDJNQGGWVYRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN4O3/c1-14-11-15-5-7(12)10(16-11)20-9-4-6(13)2-3-8(9)17(18)19/h2-5H,1H3,(H,14,15,16).
What are the key properties of 5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine?
5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine has a molecular weight of 298.66 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine is sourced from PubChem (CID 80875623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).