N-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine

C17H12F2N4O3 — CID 22537438

IUPACN-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1ccc(Oc2ncnc(Nc3ccc(F)cc3F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H12F2N4O3/c1-10-2-5-12(6-3-10)26-17-15(23(24)25)16(20-9-21-17)22-14-7-4-11(18)8-13(14)19/h2-9H,1H3,(H,20,21,22)
InChIKeyOMSZCYKFHNLEJV-UHFFFAOYSA-N
MW358.30 g/mol
LogP4.51
Rot. Bonds5

About N-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine

N-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine (PubChem CID 22537438) has the molecular formula C17H12F2N4O3 and a molecular weight of 358.30 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
PubChem CID22537438
Molecular FormulaC17H12F2N4O3
Molecular Weight358.30 g/mol
Exact Mass358.09
IUPAC NameN-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
SMILESCc1ccc(Oc2ncnc(Nc3ccc(F)cc3F)c2[N+](=O)[O-])cc1
InChIInChI=1S/C17H12F2N4O3/c1-10-2-5-12(6-3-10)26-17-15(23(24)25)16(20-9-21-17)22-14-7-4-11(18)8-13(14)19/h2-9H,1H3,(H,20,21,22)
InChIKeyOMSZCYKFHNLEJV-UHFFFAOYSA-N
XLogP4.51
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 54.51
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 N-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-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

methyl 4-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483429
4-N-(2,4-difluorophenyl)-6-N-(2,4-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22525671
N-(2,5-difluorophenyl)-6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-amine
CID 22538651
6-(4-bromophenoxy)-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 22525695
6-(4-chloro-3,5-dimethylphenoxy)-N-(2,5-difluorophenyl)-5-nitropyrimidin-4-amine
CID 22537981
5-methyl-N-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-1,2-oxazol-3-amine
CID 23479036
N-(4-chlorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22532992
6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23485820
N-(4-methoxyphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 22533429
N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80869488
N-(4-fluorophenyl)-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22533372
6-(4-methylphenoxy)-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 22537434

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine (CID 22537438) is N-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine is Cc1ccc(Oc2ncnc(Nc3ccc(F)cc3F)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
The InChIKey is OMSZCYKFHNLEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N4O3/c1-10-2-5-12(6-3-10)26-17-15(23(24)25)16(20-9-21-17)22-14-7-4-11(18)8-13(14)19/h2-9H,1H3,(H,20,21,22).
What are the key properties of N-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine?
N-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine has a molecular weight of 358.30 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 22537438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).