N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine

C17H12ClFN4O4 — CID 22537904

IUPACN-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Oc2ncnc(Nc3ccc(F)c(Cl)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H12ClFN4O4/c1-26-11-3-5-12(6-4-11)27-17-15(23(24)25)16(20-9-21-17)22-10-2-7-14(19)13(18)8-10/h2-9H,1H3,(H,20,21,22)
InChIKeyQTDSFZDSNZSLII-UHFFFAOYSA-N
MW390.76 g/mol
LogP4.72
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine

N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 22537904) has the molecular formula C17H12ClFN4O4 and a molecular weight of 390.76 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
PubChem CID22537904
Molecular FormulaC17H12ClFN4O4
Molecular Weight390.76 g/mol
Exact Mass390.05
IUPAC NameN-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
SMILESCOc1ccc(Oc2ncnc(Nc3ccc(F)c(Cl)c3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H12ClFN4O4/c1-26-11-3-5-12(6-4-11)27-17-15(23(24)25)16(20-9-21-17)22-10-2-7-14(19)13(18)8-10/h2-9H,1H3,(H,20,21,22)
InChIKeyQTDSFZDSNZSLII-UHFFFAOYSA-N
XLogP4.72
TPSA99.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.76
LogP ≤ 54.72
H-Bond Donors ≤ 51
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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Related Compounds

N-(3,5-dichlorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23483672
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22537852
N-(4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22533372
N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533429
N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 23485349
N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22532992
N-(4-iodophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22533263
N-(3-chloro-4-fluorophenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23490927
4-N-(3-chloro-4-fluorophenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533544
6-(4-chloro-3-methylphenoxy)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22533003
4-N-(3-chloro-4-fluorophenyl)-6-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22537882
N-[2-chloro-5-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 23479800

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine (CID 22537904) is N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine is COc1ccc(Oc2ncnc(Nc3ccc(F)c(Cl)c3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is QTDSFZDSNZSLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN4O4/c1-26-11-3-5-12(6-4-11)27-17-15(23(24)25)16(20-9-21-17)22-10-2-7-14(19)13(18)8-10/h2-9H,1H3,(H,20,21,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine?
N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 390.76 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22537904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).