4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

C17H10BrF4N5O2 — CID 23484283

IUPAC4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H10BrF4N5O2/c18-9-5-6-13(11(19)7-9)26-16-14(27(28)29)15(23-8-24-16)25-12-4-2-1-3-10(12)17(20,21)22/h1-8H,(H2,23,24,25,26)
InChIKeyTYSZTTMVZVYSGH-UHFFFAOYSA-N
MW472.20 g/mol
LogP5.79
Rot. Bonds5

About 4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine

4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (PubChem CID 23484283) has the molecular formula C17H10BrF4N5O2 and a molecular weight of 472.20 g/mol. Its IUPAC name is 4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
PubChem CID23484283
Molecular FormulaC17H10BrF4N5O2
Molecular Weight472.20 g/mol
Exact Mass471.00
IUPAC Name4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1Nc1ccccc1C(F)(F)F
InChIInChI=1S/C17H10BrF4N5O2/c18-9-5-6-13(11(19)7-9)26-16-14(27(28)29)15(23-8-24-16)25-12-4-2-1-3-10(12)17(20,21)22/h1-8H,(H2,23,24,25,26)
InChIKeyTYSZTTMVZVYSGH-UHFFFAOYSA-N
XLogP5.79
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.20
LogP ≤ 55.79
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

N-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22530710
4-N-(2,4-dimethylphenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484181
6-N-(4-bromo-2-fluorophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine
CID 22537747
6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487808
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 22536976
6-(2,2-diphenylhydrazinyl)-5-nitro-N-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 23484207
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22536703
4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22537720
6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22531223
4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23478879
4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486605
6-N-(4-bromophenyl)-4-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533130

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine (CID 23484283) is 4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc(Br)cc2F)ncnc1Nc1ccccc1C(F)(F)F.
What is the InChIKey of 4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
The InChIKey is TYSZTTMVZVYSGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrF4N5O2/c18-9-5-6-13(11(19)7-9)26-16-14(27(28)29)15(23-8-24-16)25-12-4-2-1-3-10(12)17(20,21)22/h1-8H,(H2,23,24,25,26).
What are the key properties of 4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine?
4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine has a molecular weight of 472.20 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 23484283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).