5-bromo-4-(2,5-difluoro-4-nitrophenoxy)-N-methylpyrimidin-2-amine

C11H7BrF2N4O3 — CID 80880025

IUPAC5-bromo-4-(2,5-difluoro-4-nitrophenoxy)-N-methylpyrimidin-2-amine
SMILESCNc1ncc(Br)c(Oc2cc(F)c([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C11H7BrF2N4O3/c1-15-11-16-4-5(12)10(17-11)21-9-3-6(13)8(18(19)20)2-7(9)14/h2-4H,1H3,(H,15,16,17)
InChIKeyVIBFWAZEIDONGQ-UHFFFAOYSA-N
MW361.10 g/mol
LogP3.26
Rot. Bonds4

About 5-bromo-4-(2,5-difluoro-4-nitrophenoxy)-N-methylpyrimidin-2-amine

5-bromo-4-(2,5-difluoro-4-nitrophenoxy)-N-methylpyrimidin-2-amine (PubChem CID 80880025) has the molecular formula C11H7BrF2N4O3 and a molecular weight of 361.10 g/mol. Its IUPAC name is 5-bromo-4-(2,5-difluoro-4-nitrophenoxy)-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-(2,5-difluoro-4-nitrophenoxy)-N-methylpyrimidin-2-amine
PubChem CID80880025
Molecular FormulaC11H7BrF2N4O3
Molecular Weight361.10 g/mol
Exact Mass359.97
IUPAC Name5-bromo-4-(2,5-difluoro-4-nitrophenoxy)-N-methylpyrimidin-2-amine
SMILESCNc1ncc(Br)c(Oc2cc(F)c([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C11H7BrF2N4O3/c1-15-11-16-4-5(12)10(17-11)21-9-3-6(13)8(18(19)20)2-7(9)14/h2-4H,1H3,(H,15,16,17)
InChIKeyVIBFWAZEIDONGQ-UHFFFAOYSA-N
XLogP3.26
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.10
LogP ≤ 53.26
H-Bond Donors ≤ 51
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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Related Compounds

5-bromo-4-(5-chloro-2-nitrophenoxy)-N-methylpyrimidin-2-amine
CID 80872739
5-bromo-4-(4-bromo-2-fluorophenoxy)-N-methylpyrimidin-2-amine
CID 80881931
4-(2-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 103013829
5-bromo-4-(2-fluoro-5-methylphenoxy)-N-methylpyrimidin-2-amine
CID 80877608
5-fluoro-N-methyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
CID 80875822
5-chloro-4-(5-fluoro-2-nitrophenoxy)-N-methylpyrimidin-2-amine
CID 80875623
4-(3-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 103589686
[5-bromo-4-(4,5-dichloro-2-nitrophenoxy)pyrimidin-2-yl]hydrazine
CID 107501836
4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine
CID 80873875
4-(5-bromo-2-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 114677329
5-chloro-2-(2,5-difluoro-4-nitrophenoxy)pyridine
CID 66234348
6-(2,5-difluoro-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
CID 80880713

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(2,5-difluoro-4-nitrophenoxy)-N-methylpyrimidin-2-amine?
The IUPAC name of 5-bromo-4-(2,5-difluoro-4-nitrophenoxy)-N-methylpyrimidin-2-amine (CID 80880025) is 5-bromo-4-(2,5-difluoro-4-nitrophenoxy)-N-methylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-(2,5-difluoro-4-nitrophenoxy)-N-methylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-(2,5-difluoro-4-nitrophenoxy)-N-methylpyrimidin-2-amine is CNc1ncc(Br)c(Oc2cc(F)c([N+](=O)[O-])cc2F)n1.
What is the InChIKey of 5-bromo-4-(2,5-difluoro-4-nitrophenoxy)-N-methylpyrimidin-2-amine?
The InChIKey is VIBFWAZEIDONGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF2N4O3/c1-15-11-16-4-5(12)10(17-11)21-9-3-6(13)8(18(19)20)2-7(9)14/h2-4H,1H3,(H,15,16,17).
What are the key properties of 5-bromo-4-(2,5-difluoro-4-nitrophenoxy)-N-methylpyrimidin-2-amine?
5-bromo-4-(2,5-difluoro-4-nitrophenoxy)-N-methylpyrimidin-2-amine has a molecular weight of 361.10 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(2,5-difluoro-4-nitrophenoxy)-N-methylpyrimidin-2-amine is sourced from PubChem (CID 80880025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).