6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine

C12H12FN5O2 — CID 23487152

IUPAC6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(Nc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12FN5O2/c1-2-14-11-10(18(19)20)12(16-7-15-11)17-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H2,14,15,16,17)
InChIKeyZEJQJMYZTMWWCX-UHFFFAOYSA-N
MW277.26 g/mol
LogP2.70
Rot. Bonds5

About 6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine

6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23487152) has the molecular formula C12H12FN5O2 and a molecular weight of 277.26 g/mol. Its IUPAC name is 6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23487152
Molecular FormulaC12H12FN5O2
Molecular Weight277.26 g/mol
Exact Mass277.10
IUPAC Name6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(Nc2ccc(F)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H12FN5O2/c1-2-14-11-10(18(19)20)12(16-7-15-11)17-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H2,14,15,16,17)
InChIKeyZEJQJMYZTMWWCX-UHFFFAOYSA-N
XLogP2.70
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.26
LogP ≤ 52.70
H-Bond Donors ≤ 52
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'}

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Related Compounds

4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 80737935
6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23487153
6-N-ethyl-5-nitro-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 23487224
4-N-(3,5-dimethylphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23479464
4-N-(2,4-difluorophenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482985
4-N-(4-bromo-3-methylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80749158
4-N-(3,4-dichlorophenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485511
N-ethyl-6-(4-fluorophenoxy)-5-nitropyrimidin-4-amine
CID 80869488
4-N-(4-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 107617798
6-N-(4-fluorophenyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22527100
4-N-(4-fluorophenyl)-6-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 22533352
4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487241

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine (CID 23487152) is 6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine is CCNc1ncnc(Nc2ccc(F)cc2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is ZEJQJMYZTMWWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5O2/c1-2-14-11-10(18(19)20)12(16-7-15-11)17-9-5-3-8(13)4-6-9/h3-7H,2H2,1H3,(H2,14,15,16,17).
What are the key properties of 6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine?
6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 277.26 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23487152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).