6-(2,5-difluoro-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine

C12H10F2N4O3 — CID 80880713

IUPAC6-(2,5-difluoro-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
SMILESCc1nc(N)c(C)c(Oc2cc(F)c([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C12H10F2N4O3/c1-5-11(15)16-6(2)17-12(5)21-10-4-7(13)9(18(19)20)3-8(10)14/h3-4H,1-2H3,(H2,15,16,17)
InChIKeyPLCQXBFZIOJWQW-UHFFFAOYSA-N
MW296.23 g/mol
LogP2.65
Rot. Bonds3

About 6-(2,5-difluoro-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine

6-(2,5-difluoro-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine (PubChem CID 80880713) has the molecular formula C12H10F2N4O3 and a molecular weight of 296.23 g/mol. Its IUPAC name is 6-(2,5-difluoro-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(2,5-difluoro-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
PubChem CID80880713
Molecular FormulaC12H10F2N4O3
Molecular Weight296.23 g/mol
Exact Mass296.07
IUPAC Name6-(2,5-difluoro-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
SMILESCc1nc(N)c(C)c(Oc2cc(F)c([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C12H10F2N4O3/c1-5-11(15)16-6(2)17-12(5)21-10-4-7(13)9(18(19)20)3-8(10)14/h3-4H,1-2H3,(H2,15,16,17)
InChIKeyPLCQXBFZIOJWQW-UHFFFAOYSA-N
XLogP2.65
TPSA104.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 52.65
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

6-(2-fluoro-5-methyl-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
CID 114418468
6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
CID 80876605
1-fluoro-5-(5-fluoro-2,4-dinitrophenoxy)-2,4-dinitrobenzene
CID 88688224
6-(5-chloro-2-nitrophenoxy)-2-ethyl-5-methylpyrimidin-4-amine
CID 80991124
6-(3-bromo-5-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
CID 103589656
4-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpyrimidine
CID 114416597
6-(2,3-difluorophenoxy)-2,5-dimethylpyrimidin-4-amine
CID 80880333
5-bromo-4-(2,5-difluoro-4-nitrophenoxy)-N-methylpyrimidin-2-amine
CID 80880025
5-(chloromethyl)-2-(2,5-difluoro-4-nitrophenoxy)-3-methylpyridine
CID 80631960
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
4-chloro-6-(2-fluoro-4-nitrophenoxy)-2,5-dimethylpyrimidine
CID 63734189
1-fluoro-4-(4-fluoro-2-methyl-5-nitrophenoxy)-5-methyl-2-nitrobenzene
CID 142787352

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-difluoro-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine?
The IUPAC name of 6-(2,5-difluoro-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine (CID 80880713) is 6-(2,5-difluoro-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine.
What is the SMILES notation for 6-(2,5-difluoro-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine?
The canonical SMILES for 6-(2,5-difluoro-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine is Cc1nc(N)c(C)c(Oc2cc(F)c([N+](=O)[O-])cc2F)n1.
What is the InChIKey of 6-(2,5-difluoro-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine?
The InChIKey is PLCQXBFZIOJWQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4O3/c1-5-11(15)16-6(2)17-12(5)21-10-4-7(13)9(18(19)20)3-8(10)14/h3-4H,1-2H3,(H2,15,16,17).
What are the key properties of 6-(2,5-difluoro-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine?
6-(2,5-difluoro-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine has a molecular weight of 296.23 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-difluoro-4-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine is sourced from PubChem (CID 80880713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).