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

C17H15BrN6O2 — CID 23485703

IUPAC6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(C)c(Nc2ncnc(Nc3ccc(Br)cn3)c2[N+](=O)[O-])c1
InChIInChI=1S/C17H15BrN6O2/c1-10-3-4-11(2)13(7-10)22-16-15(24(25)26)17(21-9-20-16)23-14-6-5-12(18)8-19-14/h3-9H,1-2H3,(H2,19,20,21,22,23)
InChIKeyBYGVEUYMTHUWEY-UHFFFAOYSA-N
MW415.25 g/mol
LogP4.65
Rot. Bonds5

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

6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23485703) has the molecular formula C17H15BrN6O2 and a molecular weight of 415.25 g/mol. Its IUPAC name is 6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23485703
Molecular FormulaC17H15BrN6O2
Molecular Weight415.25 g/mol
Exact Mass414.04
IUPAC Name6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(C)c(Nc2ncnc(Nc3ccc(Br)cn3)c2[N+](=O)[O-])c1
InChIInChI=1S/C17H15BrN6O2/c1-10-3-4-11(2)13(7-10)22-16-15(24(25)26)17(21-9-20-16)23-14-6-5-12(18)8-19-14/h3-9H,1-2H3,(H2,19,20,21,22,23)
InChIKeyBYGVEUYMTHUWEY-UHFFFAOYSA-N
XLogP4.65
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.25
LogP ≤ 54.65
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-(2-bromophenyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485710
6-N-(5-bromo-2-pyridinyl)-4-N-(3-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22527083
N-(5-bromo-2-methylphenyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 80898951
4-N-(5-bromo-2-pyridinyl)-6-N-(2,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22531303
6-(4-bromophenoxy)-N-(2,5-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 23485820
4-N-(2,5-dimethylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23485707
4-N-(2,5-dimethylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23485626
6-hydrazinyl-N-(5-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 22534751
4-N-(2,5-difluorophenyl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22538259
4-N-(5-bromo-2-pyridinyl)-6-N-(3-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482445
6-N-(4-bromo-2-fluorophenyl)-4-N-(5-chloro-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 22531223
4-N-(5-chloro-2-methoxyphenyl)-6-N-(5-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23484726

Frequently Asked Questions

What is the IUPAC name of 6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23485703) is 6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine is Cc1ccc(C)c(Nc2ncnc(Nc3ccc(Br)cn3)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is BYGVEUYMTHUWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN6O2/c1-10-3-4-11(2)13(7-10)22-16-15(24(25)26)17(21-9-20-16)23-14-6-5-12(18)8-19-14/h3-9H,1-2H3,(H2,19,20,21,22,23).
What are the key properties of 6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 415.25 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(5-bromo-2-pyridinyl)-4-N-(2,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23485703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).