6-N-(4-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine

C16H10BrF2N5O2 — CID 22533129

IUPAC6-N-(4-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cc2)ncnc1Nc1cc(F)ccc1F
InChIInChI=1S/C16H10BrF2N5O2/c17-9-1-4-11(5-2-9)22-15-14(24(25)26)16(21-8-20-15)23-13-7-10(18)3-6-12(13)19/h1-8H,(H2,20,21,22,23)
InChIKeyKWZHSROJWOJOFK-UHFFFAOYSA-N
MW422.19 g/mol
LogP4.91
Rot. Bonds5

About 6-N-(4-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine

6-N-(4-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22533129) has the molecular formula C16H10BrF2N5O2 and a molecular weight of 422.19 g/mol. Its IUPAC name is 6-N-(4-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22533129
Molecular FormulaC16H10BrF2N5O2
Molecular Weight422.19 g/mol
Exact Mass421.00
IUPAC Name6-N-(4-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cc2)ncnc1Nc1cc(F)ccc1F
InChIInChI=1S/C16H10BrF2N5O2/c17-9-1-4-11(5-2-9)22-15-14(24(25)26)16(21-8-20-15)23-13-7-10(18)3-6-12(13)19/h1-8H,(H2,20,21,22,23)
InChIKeyKWZHSROJWOJOFK-UHFFFAOYSA-N
XLogP4.91
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.19
LogP ≤ 54.91
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

6-N-(4-bromophenyl)-4-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533130
4-N-(2,5-difluorophenyl)-6-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479539
N-[4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 22538124
6-N-(4-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533111
6-N-(3-chlorophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532572
4-N-(5-bromo-2-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80787644
6-N-(4-chloro-2-methylphenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485163
4-N-(2-bromophenyl)-6-N-(4-bromophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532146
4-N-(3,5-dimethylphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23479464
2-methylpropyl 4-[[6-(2,5-difluoroanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533876
4-N-(2,4-difluorophenyl)-6-N-(4-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482985
4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486605

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine (CID 22533129) is 6-N-(4-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc(Br)cc2)ncnc1Nc1cc(F)ccc1F.
What is the InChIKey of 6-N-(4-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is KWZHSROJWOJOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF2N5O2/c17-9-1-4-11(5-2-9)22-15-14(24(25)26)16(21-8-20-15)23-13-7-10(18)3-6-12(13)19/h1-8H,(H2,20,21,22,23).
What are the key properties of 6-N-(4-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine?
6-N-(4-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 422.19 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-bromophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22533129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).