4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine

C17H12BrF2N5O2 — CID 22537720

IUPAC4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccc(F)cc2)ncnc1Nc1ccc(Br)cc1F
InChIInChI=1S/C17H12BrF2N5O2/c18-11-3-6-14(13(20)7-11)24-17-15(25(26)27)16(22-9-23-17)21-8-10-1-4-12(19)5-2-10/h1-7,9H,8H2,(H2,21,22,23,24)
InChIKeyGGKCVWLGQKBAPY-UHFFFAOYSA-N
MW436.22 g/mol
LogP4.78
Rot. Bonds6

About 4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine

4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 22537720) has the molecular formula C17H12BrF2N5O2 and a molecular weight of 436.22 g/mol. Its IUPAC name is 4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID22537720
Molecular FormulaC17H12BrF2N5O2
Molecular Weight436.22 g/mol
Exact Mass435.01
IUPAC Name4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccc(F)cc2)ncnc1Nc1ccc(Br)cc1F
InChIInChI=1S/C17H12BrF2N5O2/c18-11-3-6-14(13(20)7-11)24-17-15(25(26)27)16(22-9-23-17)21-8-10-1-4-12(19)5-2-10/h1-7,9H,8H2,(H2,21,22,23,24)
InChIKeyGGKCVWLGQKBAPY-UHFFFAOYSA-N
XLogP4.78
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.22
LogP ≤ 54.78
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-N-(4-chloro-2-methylphenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23485162
6-N-(4-bromophenyl)-4-N-(2,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533130
N-(4-bromo-2-fluorophenyl)-6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 22537717
N-(4-bromo-2-fluorophenyl)-6-(2,2-diphenylhydrazinyl)-5-nitropyrimidin-4-amine
CID 22530710
6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22531223
6-N-(4-bromo-2-fluorophenyl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 23487808
4-N-(4-bromo-2-fluorophenyl)-5-nitro-6-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 23484283
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
4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150562
4-N-(2,4-dimethylphenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495449
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22530601

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine (CID 22537720) is 4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCc2ccc(F)cc2)ncnc1Nc1ccc(Br)cc1F.
What is the InChIKey of 4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is GGKCVWLGQKBAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF2N5O2/c18-11-3-6-14(13(20)7-11)24-17-15(25(26)27)16(22-9-23-17)21-8-10-1-4-12(19)5-2-10/h1-7,9H,8H2,(H2,21,22,23,24).
What are the key properties of 4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N-(4-bromo-2-fluorophenyl)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 436.22 g/mol, XLogP of 4.78, 6 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)-6-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22537720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).