6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine

C15H9BrClFN6O2 — CID 22531223

IUPAC6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)cn2)ncnc1Nc1ccc(Br)cc1F
InChIInChI=1S/C15H9BrClFN6O2/c16-8-1-3-11(10(18)5-8)22-14-13(24(25)26)15(21-7-20-14)23-12-4-2-9(17)6-19-12/h1-7H,(H2,19,20,21,22,23)
InChIKeyOEEYZYMJXFCFIC-UHFFFAOYSA-N
MW439.63 g/mol
LogP4.82
Rot. Bonds5

About 6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine

6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22531223) has the molecular formula C15H9BrClFN6O2 and a molecular weight of 439.63 g/mol. Its IUPAC name is 6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22531223
Molecular FormulaC15H9BrClFN6O2
Molecular Weight439.63 g/mol
Exact Mass437.96
IUPAC Name6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Cl)cn2)ncnc1Nc1ccc(Br)cc1F
InChIInChI=1S/C15H9BrClFN6O2/c16-8-1-3-11(10(18)5-8)22-14-13(24(25)26)15(21-7-20-14)23-12-4-2-9(17)6-19-12/h1-7H,(H2,19,20,21,22,23)
InChIKeyOEEYZYMJXFCFIC-UHFFFAOYSA-N
XLogP4.82
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 54.82
H-Bond Donors ≤ 52
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

4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22531303
N-(4-bromo-2-fluorophenyl)-5-chloropyridin-2-amine
CID 66218088
6-N-(4-bromo-2-fluorophenyl)-4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-nitropyrimidine-4,6-diamine
CID 22537747
4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486605
6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479683
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536188
6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487808
N-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22530710
4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22537720
4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484283
4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485493
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 6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine (CID 22531223) is 6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc(Cl)cn2)ncnc1Nc1ccc(Br)cc1F.
What is the InChIKey of 6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is OEEYZYMJXFCFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClFN6O2/c16-8-1-3-11(10(18)5-8)22-14-13(24(25)26)15(21-7-20-14)23-12-4-2-9(17)6-19-12/h1-7H,(H2,19,20,21,22,23).
What are the key properties of 6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 439.63 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22531223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).