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

C12H12BrN5O2 — CID 2959012

IUPAC4-N-(4-bromo-2,6-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cc(Br)cc(C)c1Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN5O2/c1-6-3-8(13)4-7(2)9(6)17-12-10(18(19)20)11(14)15-5-16-12/h3-5H,1-2H3,(H3,14,15,16,17)
InChIKeyRZLLEELMMUPFEK-UHFFFAOYSA-N
MW338.17 g/mol
LogP3.09
Rot. Bonds3

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

4-N-(4-bromo-2,6-dimethylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 2959012) has the molecular formula C12H12BrN5O2 and a molecular weight of 338.17 g/mol. Its IUPAC name is 4-N-(4-bromo-2,6-dimethylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-2,6-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID2959012
Molecular FormulaC12H12BrN5O2
Molecular Weight338.17 g/mol
Exact Mass337.02
IUPAC Name4-N-(4-bromo-2,6-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cc(Br)cc(C)c1Nc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN5O2/c1-6-3-8(13)4-7(2)9(6)17-12-10(18(19)20)11(14)15-5-16-12/h3-5H,1-2H3,(H3,14,15,16,17)
InChIKeyRZLLEELMMUPFEK-UHFFFAOYSA-N
XLogP3.09
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-2,6-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-bromo-2,6-dimethylphenyl)-5-nitropyrimidine-4,6-diamine (CID 2959012) is 4-N-(4-bromo-2,6-dimethylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-bromo-2,6-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-bromo-2,6-dimethylphenyl)-5-nitropyrimidine-4,6-diamine is Cc1cc(Br)cc(C)c1Nc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(4-bromo-2,6-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is RZLLEELMMUPFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O2/c1-6-3-8(13)4-7(2)9(6)17-12-10(18(19)20)11(14)15-5-16-12/h3-5H,1-2H3,(H3,14,15,16,17).
What are the key properties of 4-N-(4-bromo-2,6-dimethylphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(4-bromo-2,6-dimethylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 338.17 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-2,6-dimethylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 2959012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).