N-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine

C12H10F2N4O3 — CID 80878989

IUPACN-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine
SMILESCCNc1ncc(F)c(Oc2ccc([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C12H10F2N4O3/c1-2-15-12-16-6-9(14)11(17-12)21-10-4-3-7(18(19)20)5-8(10)13/h3-6H,2H2,1H3,(H,15,16,17)
InChIKeyOYJMDWWQBNGDBN-UHFFFAOYSA-N
MW296.23 g/mol
LogP2.89
Rot. Bonds5

About N-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine

N-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine (PubChem CID 80878989) has the molecular formula C12H10F2N4O3 and a molecular weight of 296.23 g/mol. Its IUPAC name is N-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine.

Molecular Properties

Compound NameN-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine
PubChem CID80878989
Molecular FormulaC12H10F2N4O3
Molecular Weight296.23 g/mol
Exact Mass296.07
IUPAC NameN-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine
SMILESCCNc1ncc(F)c(Oc2ccc([N+](=O)[O-])cc2F)n1
InChIInChI=1S/C12H10F2N4O3/c1-2-15-12-16-6-9(14)11(17-12)21-10-4-3-7(18(19)20)5-8(10)13/h3-6H,2H2,1H3,(H,15,16,17)
InChIKeyOYJMDWWQBNGDBN-UHFFFAOYSA-N
XLogP2.89
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 52.89
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

N-ethyl-5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
CID 80875908
[4-(2-fluoro-4-nitrophenoxy)-5-methylpyrimidin-2-yl]hydrazine
CID 80921201
4-(2-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 103013829
N-ethyl-5-[(2-fluoro-4-nitrophenoxy)methyl]pyridin-2-amine
CID 62195386
5-chloro-N-ethyl-4-(3-nitrophenoxy)pyrimidin-2-amine
CID 80871947
3-[2-(ethylamino)-5-fluoropyrimidin-4-yl]oxy-4-methylbenzonitrile
CID 107662559
N-ethyl-4-[(2-fluoro-4-nitrophenoxy)methyl]thiadiazol-5-amine
CID 62195545
4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine
CID 80880446
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
N-ethyl-5-methyl-4-(5-methyl-2-nitrophenoxy)pyrimidin-2-amine
CID 80879033
5-chloro-N-ethyl-4-(4-nitrophenyl)sulfanylpyrimidin-2-amine
CID 80883945
4-chloro-6-(2-fluoro-4-nitrophenoxy)-2,5-dimethylpyrimidine
CID 63734189

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine?
The IUPAC name of N-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine (CID 80878989) is N-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine.
What is the SMILES notation for N-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine?
The canonical SMILES for N-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine is CCNc1ncc(F)c(Oc2ccc([N+](=O)[O-])cc2F)n1.
What is the InChIKey of N-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine?
The InChIKey is OYJMDWWQBNGDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4O3/c1-2-15-12-16-6-9(14)11(17-12)21-10-4-3-7(18(19)20)5-8(10)13/h3-6H,2H2,1H3,(H,15,16,17).
What are the key properties of N-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine?
N-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine has a molecular weight of 296.23 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine is sourced from PubChem (CID 80878989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).