2-(4-bromo-2-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine

C18H16BrFN4O — CID 66553904

IUPAC2-(4-bromo-2-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1cc(NCCc2ccc[n+]([O-])c2)nc(-c2ccc(Br)cc2F)n1
InChIInChI=1S/C18H16BrFN4O/c1-12-9-17(21-7-6-13-3-2-8-24(25)11-13)23-18(22-12)15-5-4-14(19)10-16(15)20/h2-5,8-11H,6-7H2,1H3,(H,21,22,23)
InChIKeyYBWSBJVJGRFKGE-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.64
Rot. Bonds5

About 2-(4-bromo-2-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine

2-(4-bromo-2-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine (PubChem CID 66553904) has the molecular formula C18H16BrFN4O and a molecular weight of 403.26 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine
PubChem CID66553904
Molecular FormulaC18H16BrFN4O
Molecular Weight403.26 g/mol
Exact Mass402.05
IUPAC Name2-(4-bromo-2-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine
SMILESCc1cc(NCCc2ccc[n+]([O-])c2)nc(-c2ccc(Br)cc2F)n1
InChIInChI=1S/C18H16BrFN4O/c1-12-9-17(21-7-6-13-3-2-8-24(25)11-13)23-18(22-12)15-5-4-14(19)10-16(15)20/h2-5,8-11H,6-7H2,1H3,(H,21,22,23)
InChIKeyYBWSBJVJGRFKGE-UHFFFAOYSA-N
XLogP3.64
TPSA64.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-chloro-2-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine
CID 10133059
2-(4-bromophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine
CID 10200069
6-methyl-N-(2-pyridin-3-ylethyl)-2-(2,3,5-trifluorophenyl)pyrimidin-4-amine
CID 91258180
2-(4-bromo-2-methylphenyl)-6-methyl-N-propylpyrimidin-4-amine
CID 103083738
6-methyl-2-phenyl-N-(2-pyridin-4-ylethyl)pyrimidin-4-amine
CID 50957101
2-N-ethyl-4-N-[2-(3-fluorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 80788066
2-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920032
2-N-(2-fluorophenyl)-6-methyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920090
2-(4-bromo-3-fluorophenyl)-6-methyl-N-propylpyrimidin-4-amine
CID 81442424
3-[2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]phenol
CID 133305899
6-methyl-2-(2-methylphenyl)-N-propylpyrimidin-4-amine
CID 62192485
2-(2-bromo-5-fluorophenyl)-N,6-dimethylpyrimidin-4-amine
CID 107923946

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine (CID 66553904) is 2-(4-bromo-2-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine is Cc1cc(NCCc2ccc[n+]([O-])c2)nc(-c2ccc(Br)cc2F)n1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine?
The InChIKey is YBWSBJVJGRFKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4O/c1-12-9-17(21-7-6-13-3-2-8-24(25)11-13)23-18(22-12)15-5-4-14(19)10-16(15)20/h2-5,8-11H,6-7H2,1H3,(H,21,22,23).
What are the key properties of 2-(4-bromo-2-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine?
2-(4-bromo-2-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine has a molecular weight of 403.26 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-6-methyl-N-[2-(1-oxidopyridin-1-ium-3-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 66553904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).