6-(5-bromo-2-fluorophenyl)-N-methyl-5-nitropyrimidin-4-amine

C11H8BrFN4O2 — CID 79742438

IUPAC6-(5-bromo-2-fluorophenyl)-N-methyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(-c2cc(Br)ccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C11H8BrFN4O2/c1-14-11-10(17(18)19)9(15-5-16-11)7-4-6(12)2-3-8(7)13/h2-5H,1H3,(H,14,15,16)
InChIKeyZQBJUIGKIWODRG-UHFFFAOYSA-N
MW327.11 g/mol
LogP3.00
Rot. Bonds3

About 6-(5-bromo-2-fluorophenyl)-N-methyl-5-nitropyrimidin-4-amine

6-(5-bromo-2-fluorophenyl)-N-methyl-5-nitropyrimidin-4-amine (PubChem CID 79742438) has the molecular formula C11H8BrFN4O2 and a molecular weight of 327.11 g/mol. Its IUPAC name is 6-(5-bromo-2-fluorophenyl)-N-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(5-bromo-2-fluorophenyl)-N-methyl-5-nitropyrimidin-4-amine
PubChem CID79742438
Molecular FormulaC11H8BrFN4O2
Molecular Weight327.11 g/mol
Exact Mass325.98
IUPAC Name6-(5-bromo-2-fluorophenyl)-N-methyl-5-nitropyrimidin-4-amine
SMILESCNc1ncnc(-c2cc(Br)ccc2F)c1[N+](=O)[O-]
InChIInChI=1S/C11H8BrFN4O2/c1-14-11-10(17(18)19)9(15-5-16-11)7-4-6(12)2-3-8(7)13/h2-5H,1H3,(H,14,15,16)
InChIKeyZQBJUIGKIWODRG-UHFFFAOYSA-N
XLogP3.00
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.11
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-N-(5-bromo-2-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80787644
6-(3-bromophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 112725346
N-methyl-6-(1-methylpyrazol-3-yl)-5-nitropyrimidin-4-amine
CID 103132085
5-bromo-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 82698298
6-(2-bromo-4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 38739779
6-(5-bromo-2-fluorophenyl)-5-methyl-N-propylpyrimidin-4-amine
CID 79742436
6-(4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 2822070
4-N-(4-chloro-3-fluorophenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80804001
N-methyl-6-methylsulfanyl-5-nitropyrimidin-4-amine
CID 80886578
N-methyl-6-(7-methyl-1-benzofuran-2-yl)-5-nitropyrimidin-4-amine
CID 114734671
6-N-(4-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22533111
N-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 115505212

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-fluorophenyl)-N-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(5-bromo-2-fluorophenyl)-N-methyl-5-nitropyrimidin-4-amine (CID 79742438) is 6-(5-bromo-2-fluorophenyl)-N-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(5-bromo-2-fluorophenyl)-N-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(5-bromo-2-fluorophenyl)-N-methyl-5-nitropyrimidin-4-amine is CNc1ncnc(-c2cc(Br)ccc2F)c1[N+](=O)[O-].
What is the InChIKey of 6-(5-bromo-2-fluorophenyl)-N-methyl-5-nitropyrimidin-4-amine?
The InChIKey is ZQBJUIGKIWODRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN4O2/c1-14-11-10(17(18)19)9(15-5-16-11)7-4-6(12)2-3-8(7)13/h2-5H,1H3,(H,14,15,16).
What are the key properties of 6-(5-bromo-2-fluorophenyl)-N-methyl-5-nitropyrimidin-4-amine?
6-(5-bromo-2-fluorophenyl)-N-methyl-5-nitropyrimidin-4-amine has a molecular weight of 327.11 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-fluorophenyl)-N-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 79742438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).