N-[(2-bromo-5-fluorophenyl)methyl]-5-nitropyrimidin-2-amine

C11H8BrFN4O2 — CID 61145433

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-5-nitropyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCc2cc(F)ccc2Br)nc1
InChIInChI=1S/C11H8BrFN4O2/c12-10-2-1-8(13)3-7(10)4-14-11-15-5-9(6-16-11)17(18)19/h1-3,5-6H,4H2,(H,14,15,16)
InChIKeyFPHGOYXYAVMEDR-UHFFFAOYSA-N
MW327.11 g/mol
LogP2.90
Rot. Bonds4

About N-[(2-bromo-5-fluorophenyl)methyl]-5-nitropyrimidin-2-amine

N-[(2-bromo-5-fluorophenyl)methyl]-5-nitropyrimidin-2-amine (PubChem CID 61145433) has the molecular formula C11H8BrFN4O2 and a molecular weight of 327.11 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-5-nitropyrimidin-2-amine
PubChem CID61145433
Molecular FormulaC11H8BrFN4O2
Molecular Weight327.11 g/mol
Exact Mass325.98
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-5-nitropyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NCc2cc(F)ccc2Br)nc1
InChIInChI=1S/C11H8BrFN4O2/c12-10-2-1-8(13)3-7(10)4-14-11-15-5-9(6-16-11)17(18)19/h1-3,5-6H,4H2,(H,14,15,16)
InChIKeyFPHGOYXYAVMEDR-UHFFFAOYSA-N
XLogP2.90
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.11
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-5-nitropyrimidin-2-amine?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-5-nitropyrimidin-2-amine (CID 61145433) is N-[(2-bromo-5-fluorophenyl)methyl]-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-5-nitropyrimidin-2-amine?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-5-nitropyrimidin-2-amine is O=[N+]([O-])c1cnc(NCc2cc(F)ccc2Br)nc1.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-5-nitropyrimidin-2-amine?
The InChIKey is FPHGOYXYAVMEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFN4O2/c12-10-2-1-8(13)3-7(10)4-14-11-15-5-9(6-16-11)17(18)19/h1-3,5-6H,4H2,(H,14,15,16).
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-5-nitropyrimidin-2-amine?
N-[(2-bromo-5-fluorophenyl)methyl]-5-nitropyrimidin-2-amine has a molecular weight of 327.11 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-5-nitropyrimidin-2-amine is sourced from PubChem (CID 61145433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).