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

C18H16BrN5O2 — CID 23485710

IUPAC6-N-(2-bromophenyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(C)c(Nc2ncnc(Nc3ccccc3Br)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H16BrN5O2/c1-11-7-8-12(2)15(9-11)23-18-16(24(25)26)17(20-10-21-18)22-14-6-4-3-5-13(14)19/h3-10H,1-2H3,(H2,20,21,22,23)
InChIKeySBYYSAAXWXNRSD-UHFFFAOYSA-N
MW414.26 g/mol
LogP5.25
Rot. Bonds5

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

6-N-(2-bromophenyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23485710) has the molecular formula C18H16BrN5O2 and a molecular weight of 414.26 g/mol. Its IUPAC name is 6-N-(2-bromophenyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-bromophenyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23485710
Molecular FormulaC18H16BrN5O2
Molecular Weight414.26 g/mol
Exact Mass413.05
IUPAC Name6-N-(2-bromophenyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(C)c(Nc2ncnc(Nc3ccccc3Br)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H16BrN5O2/c1-11-7-8-12(2)15(9-11)23-18-16(24(25)26)17(20-10-21-18)22-14-6-4-3-5-13(14)19/h3-10H,1-2H3,(H2,20,21,22,23)
InChIKeySBYYSAAXWXNRSD-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-(2-bromophenyl)-4-N-(2-methoxy-5-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480397
4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23485707
4-N-(2-bromophenyl)-6-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482676
4-N-(2,5-dimethylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23485626
6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485703
4-N-(2-bromophenyl)-6-N-(4-bromophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532146
N-(2-bromophenyl)-6-chloro-5-nitropyrimidin-4-amine
CID 23477333
6-N-(4-bromophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531907
N-(5-bromo-2-methylphenyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 80898951
6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23485820
4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477921
6-(5-bromoquinolin-8-yl)oxy-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23485772

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-bromophenyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(2-bromophenyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23485710) is 6-N-(2-bromophenyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(2-bromophenyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(2-bromophenyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine is Cc1ccc(C)c(Nc2ncnc(Nc3ccccc3Br)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-N-(2-bromophenyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is SBYYSAAXWXNRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O2/c1-11-7-8-12(2)15(9-11)23-18-16(24(25)26)17(20-10-21-18)22-14-6-4-3-5-13(14)19/h3-10H,1-2H3,(H2,20,21,22,23).
What are the key properties of 6-N-(2-bromophenyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-(2-bromophenyl)-4-N-(2,5-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-(2-bromophenyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23485710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).