4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine

C15H9BrCl2N6O2 — CID 22531303

IUPAC4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cn2)ncnc1Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H9BrCl2N6O2/c16-8-1-4-12(19-6-8)23-15-13(24(25)26)14(20-7-21-15)22-11-3-2-9(17)5-10(11)18/h1-7H,(H2,19,20,21,22,23)
InChIKeyYWIQXZZLORIIDD-UHFFFAOYSA-N
MW456.09 g/mol
LogP5.34
Rot. Bonds5

About 4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine

4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22531303) has the molecular formula C15H9BrCl2N6O2 and a molecular weight of 456.09 g/mol. Its IUPAC name is 4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22531303
Molecular FormulaC15H9BrCl2N6O2
Molecular Weight456.09 g/mol
Exact Mass453.93
IUPAC Name4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cn2)ncnc1Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C15H9BrCl2N6O2/c16-8-1-4-12(19-6-8)23-15-13(24(25)26)14(20-7-21-15)22-11-3-2-9(17)5-10(11)18/h1-7H,(H2,19,20,21,22,23)
InChIKeyYWIQXZZLORIIDD-UHFFFAOYSA-N
XLogP5.34
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.09
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22531223
N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 22531329
6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485703
N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 22531316
4-N-(5-chloro-2-pyridinyl)-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485493
4-N-(2,4-dichlorophenyl)-6-N-(4-iodophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533172
6-(2-tert-butylhydrazinyl)-N-(2,4-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 22534157
4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487362
4-N-cyclohexyl-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487762
4-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22534207
N-(2,4-dichlorophenyl)-5-nitropyridin-2-amine
CID 4764041
6-N-(5-chloro-2-pyridinyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479683

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine (CID 22531303) is 4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(Nc2ccc(Br)cn2)ncnc1Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is YWIQXZZLORIIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrCl2N6O2/c16-8-1-4-12(19-6-8)23-15-13(24(25)26)14(20-7-21-15)22-11-3-2-9(17)5-10(11)18/h1-7H,(H2,19,20,21,22,23).
What are the key properties of 4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 456.09 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22531303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).