6-N-(4-bromophenyl)-4-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine

C18H16BrN5O2 — CID 23495277

IUPAC6-N-(4-bromophenyl)-4-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc(Nc3ccc(Br)cc3)c2[N+](=O)[O-])c1C
InChIInChI=1S/C18H16BrN5O2/c1-11-4-3-5-15(12(11)2)23-18-16(24(25)26)17(20-10-21-18)22-14-8-6-13(19)7-9-14/h3-10H,1-2H3,(H2,20,21,22,23)
InChIKeyFSHDJRISYSKRGH-UHFFFAOYSA-N
MW414.26 g/mol
LogP5.25
Rot. Bonds5

About 6-N-(4-bromophenyl)-4-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine

6-N-(4-bromophenyl)-4-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23495277) has the molecular formula C18H16BrN5O2 and a molecular weight of 414.26 g/mol. Its IUPAC name is 6-N-(4-bromophenyl)-4-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(4-bromophenyl)-4-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23495277
Molecular FormulaC18H16BrN5O2
Molecular Weight414.26 g/mol
Exact Mass413.05
IUPAC Name6-N-(4-bromophenyl)-4-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc(Nc3ccc(Br)cc3)c2[N+](=O)[O-])c1C
InChIInChI=1S/C18H16BrN5O2/c1-11-4-3-5-15(12(11)2)23-18-16(24(25)26)17(20-10-21-18)22-14-8-6-13(19)7-9-14/h3-10H,1-2H3,(H2,20,21,22,23)
InChIKeyFSHDJRISYSKRGH-UHFFFAOYSA-N
XLogP5.25
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.26
LogP ≤ 55.25
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-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531907
6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479415
4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486502
4-N-(2,3-dimethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23486904
4-N-(2-bromophenyl)-6-N-(4-bromophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532146
4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23495274
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483963
6-N-(4-bromophenyl)-4-N-(2-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532027
methyl 2-[[6-(4-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528780
4-N-(2,3-dimethylphenyl)-6-N-(2-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23495368
6-N-(2,3-dimethylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 23495381
4-N-(2-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23481998

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-bromophenyl)-4-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(4-bromophenyl)-4-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23495277) is 6-N-(4-bromophenyl)-4-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(4-bromophenyl)-4-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(4-bromophenyl)-4-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine is Cc1cccc(Nc2ncnc(Nc3ccc(Br)cc3)c2[N+](=O)[O-])c1C.
What is the InChIKey of 6-N-(4-bromophenyl)-4-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is FSHDJRISYSKRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O2/c1-11-4-3-5-15(12(11)2)23-18-16(24(25)26)17(20-10-21-18)22-14-8-6-13(19)7-9-14/h3-10H,1-2H3,(H2,20,21,22,23).
What are the key properties of 6-N-(4-bromophenyl)-4-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-(4-bromophenyl)-4-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 414.26 g/mol, XLogP of 5.25, 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-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23495277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).