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

C17H14BrN5O2 — CID 22531907

IUPAC6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccccc1Nc1ncnc(Nc2ccc(Br)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H14BrN5O2/c1-11-4-2-3-5-14(11)22-17-15(23(24)25)16(19-10-20-17)21-13-8-6-12(18)7-9-13/h2-10H,1H3,(H2,19,20,21,22)
InChIKeyRPSAATLUVMIUOG-UHFFFAOYSA-N
MW400.24 g/mol
LogP4.94
Rot. Bonds5

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

6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22531907) has the molecular formula C17H14BrN5O2 and a molecular weight of 400.24 g/mol. Its IUPAC name is 6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22531907
Molecular FormulaC17H14BrN5O2
Molecular Weight400.24 g/mol
Exact Mass399.03
IUPAC Name6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccccc1Nc1ncnc(Nc2ccc(Br)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C17H14BrN5O2/c1-11-4-2-3-5-14(11)22-17-15(23(24)25)16(19-10-20-17)21-13-8-6-12(18)7-9-13/h2-10H,1H3,(H2,19,20,21,22)
InChIKeyRPSAATLUVMIUOG-UHFFFAOYSA-N
XLogP4.94
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.24
LogP ≤ 54.94
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-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495277
4-N-(2-bromophenyl)-6-N-(4-bromophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532146
4-N-(2-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23481998
6-N-(4-bromophenyl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532027
methyl 4-[[6-(2-methylanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22531913
6-N-(4-butylphenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23478495
methyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528780
6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531902
4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23485707
6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479415
4-N-cyclopentyl-6-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531987
4-N-(2-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532025

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine (CID 22531907) is 6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine is Cc1ccccc1Nc1ncnc(Nc2ccc(Br)cc2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is RPSAATLUVMIUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN5O2/c1-11-4-2-3-5-14(11)22-17-15(23(24)25)16(19-10-20-17)21-13-8-6-12(18)7-9-13/h2-10H,1H3,(H2,19,20,21,22).
What are the key properties of 6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 400.24 g/mol, XLogP of 4.94, 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-methylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22531907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).