N-ethyl-5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine

C13H13FN4O3 — CID 80875908

IUPACN-ethyl-5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
SMILESCCNc1ncc(F)c(Oc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C13H13FN4O3/c1-3-15-13-16-7-9(14)12(17-13)21-11-6-4-5-10(8(11)2)18(19)20/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyGCCQBPXEKHNPRW-UHFFFAOYSA-N
MW292.27 g/mol
LogP3.06
Rot. Bonds5

About N-ethyl-5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine

N-ethyl-5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine (PubChem CID 80875908) has the molecular formula C13H13FN4O3 and a molecular weight of 292.27 g/mol. Its IUPAC name is N-ethyl-5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine.

Molecular Properties

Compound NameN-ethyl-5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
PubChem CID80875908
Molecular FormulaC13H13FN4O3
Molecular Weight292.27 g/mol
Exact Mass292.10
IUPAC NameN-ethyl-5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
SMILESCCNc1ncc(F)c(Oc2cccc([N+](=O)[O-])c2C)n1
InChIInChI=1S/C13H13FN4O3/c1-3-15-13-16-7-9(14)12(17-13)21-11-6-4-5-10(8(11)2)18(19)20/h4-7H,3H2,1-2H3,(H,15,16,17)
InChIKeyGCCQBPXEKHNPRW-UHFFFAOYSA-N
XLogP3.06
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 53.06
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-N-ethyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
CID 80875914
5-fluoro-N-methyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
CID 80875822
5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
CID 80875910
N-ethyl-5-fluoro-4-(2-fluoro-4-nitrophenoxy)pyrimidin-2-amine
CID 80878989
[5-fluoro-4-(2-nitrophenoxy)pyrimidin-2-yl]hydrazine
CID 80920840
4-(2,3-dimethylphenoxy)-5-fluoro-N-propylpyrimidin-2-amine
CID 80864481
5-fluoro-N-methyl-4-(3-methyl-2-nitrophenoxy)pyrimidin-2-amine
CID 80874791
4-(5-chloro-2-nitrophenoxy)-N-ethyl-5-methylpyrimidin-2-amine
CID 80880446
N-ethyl-5-methyl-4-(5-methyl-2-nitrophenoxy)pyrimidin-2-amine
CID 80879033
6-(2,3-difluorophenoxy)-N-ethyl-5-nitropyridin-2-amine
CID 80880817
N-ethyl-6-(2-fluoro-3-methylphenoxy)-5-nitropyridin-2-amine
CID 107662749
4-(2,3-difluorophenoxy)-5-fluoro-N-propylpyrimidin-2-amine
CID 80879085

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine?
The IUPAC name of N-ethyl-5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine (CID 80875908) is N-ethyl-5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine.
What is the SMILES notation for N-ethyl-5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine?
The canonical SMILES for N-ethyl-5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine is CCNc1ncc(F)c(Oc2cccc([N+](=O)[O-])c2C)n1.
What is the InChIKey of N-ethyl-5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine?
The InChIKey is GCCQBPXEKHNPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O3/c1-3-15-13-16-7-9(14)12(17-13)21-11-6-4-5-10(8(11)2)18(19)20/h4-7H,3H2,1-2H3,(H,15,16,17).
What are the key properties of N-ethyl-5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine?
N-ethyl-5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine has a molecular weight of 292.27 g/mol, XLogP of 3.06, 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-methyl-3-nitrophenoxy)pyrimidin-2-amine is sourced from PubChem (CID 80875908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).