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

C18H16BrN5O2 — CID 23479519

IUPAC6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cc(C)cc(Nc2ncnc(Nc3cccc(Br)c3)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H16BrN5O2/c1-11-6-12(2)8-15(7-11)23-18-16(24(25)26)17(20-10-21-18)22-14-5-3-4-13(19)9-14/h3-10H,1-2H3,(H2,20,21,22,23)
InChIKeyMPDJEWWFHODOQR-UHFFFAOYSA-N
MW414.26 g/mol
LogP5.25
Rot. Bonds5

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

6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23479519) has the molecular formula C18H16BrN5O2 and a molecular weight of 414.26 g/mol. Its IUPAC name is 6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23479519
Molecular FormulaC18H16BrN5O2
Molecular Weight414.26 g/mol
Exact Mass413.05
IUPAC Name6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cc(C)cc(Nc2ncnc(Nc3cccc(Br)c3)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H16BrN5O2/c1-11-6-12(2)8-15(7-11)23-18-16(24(25)26)17(20-10-21-18)22-14-5-3-4-13(19)9-14/h3-10H,1-2H3,(H2,20,21,22,23)
InChIKeyMPDJEWWFHODOQR-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-(3-bromophenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23487609
4-N-(3-bromophenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533435
4-N-(3-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482002
N-(3-bromo-5-methylphenyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 107581080
6-N-(3-bromophenyl)-4-N-(2-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532320
ethyl 4-[[6-(3-bromoanilino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528970
6-N-(2,3-dimethylphenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479415
4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482454
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485292
4-N-(3,5-dimethylphenyl)-6-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23479464
6-N-(3-bromophenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 22537646
6-(3,5-dimethylphenoxy)-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
CID 23479218

Frequently Asked Questions

What is the IUPAC name of 6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23479519) is 6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine is Cc1cc(C)cc(Nc2ncnc(Nc3cccc(Br)c3)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is MPDJEWWFHODOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrN5O2/c1-11-6-12(2)8-15(7-11)23-18-16(24(25)26)17(20-10-21-18)22-14-5-3-4-13(19)9-14/h3-10H,1-2H3,(H2,20,21,22,23).
What are the key properties of 6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-(3-bromophenyl)-4-N-(3,5-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-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23479519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).