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

C12H11FN4O3 — CID 80874791

IUPAC5-fluoro-N-methyl-4-(3-methyl-2-nitrophenoxy)pyrimidin-2-amine
SMILESCNc1ncc(F)c(Oc2cccc(C)c2[N+](=O)[O-])n1
InChIInChI=1S/C12H11FN4O3/c1-7-4-3-5-9(10(7)17(18)19)20-11-8(13)6-15-12(14-2)16-11/h3-6H,1-2H3,(H,14,15,16)
InChIKeyFYPPWIFVZFKYSE-UHFFFAOYSA-N
MW278.24 g/mol
LogP2.67
Rot. Bonds4

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

5-fluoro-N-methyl-4-(3-methyl-2-nitrophenoxy)pyrimidin-2-amine (PubChem CID 80874791) has the molecular formula C12H11FN4O3 and a molecular weight of 278.24 g/mol. Its IUPAC name is 5-fluoro-N-methyl-4-(3-methyl-2-nitrophenoxy)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-methyl-4-(3-methyl-2-nitrophenoxy)pyrimidin-2-amine
PubChem CID80874791
Molecular FormulaC12H11FN4O3
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name5-fluoro-N-methyl-4-(3-methyl-2-nitrophenoxy)pyrimidin-2-amine
SMILESCNc1ncc(F)c(Oc2cccc(C)c2[N+](=O)[O-])n1
InChIInChI=1S/C12H11FN4O3/c1-7-4-3-5-9(10(7)17(18)19)20-11-8(13)6-15-12(14-2)16-11/h3-6H,1-2H3,(H,14,15,16)
InChIKeyFYPPWIFVZFKYSE-UHFFFAOYSA-N
XLogP2.67
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 52.67
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-fluoro-N-methyl-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
CID 80875822
[5-bromo-4-(3-methyl-2-nitrophenoxy)pyrimidin-2-yl]hydrazine
CID 80920594
4-(2-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 103013829
N-ethyl-5-fluoro-4-(2-methyl-3-nitrophenoxy)pyrimidin-2-amine
CID 80875908
2-chloro-5-methyl-4-(3-methyl-2-nitrophenoxy)pyrimidine
CID 79076039
[5-fluoro-4-(2-nitrophenoxy)pyrimidin-2-yl]hydrazine
CID 80920840
4-(3-bromo-5-nitrophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 103589686
5-fluoro-N-methyl-4-[2-(trifluoromethyl)phenoxy]pyrimidin-2-amine
CID 80862637
5-chloro-4-(3-methyl-2-nitrophenoxy)pyrimidin-2-amine
CID 80871149
N-methyl-1-[5-(3-methyl-2-nitrophenoxy)-2-pyridinyl]ethanamine
CID 83110471
3-fluoro-2-(3-methyl-2-nitrophenoxy)pyridine-4-carboxylic acid
CID 105380025
4-(5-chloro-2-nitrophenoxy)-N,5-dimethylpyrimidin-2-amine
CID 80873875

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-4-(3-methyl-2-nitrophenoxy)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-methyl-4-(3-methyl-2-nitrophenoxy)pyrimidin-2-amine (CID 80874791) is 5-fluoro-N-methyl-4-(3-methyl-2-nitrophenoxy)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-methyl-4-(3-methyl-2-nitrophenoxy)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-methyl-4-(3-methyl-2-nitrophenoxy)pyrimidin-2-amine is CNc1ncc(F)c(Oc2cccc(C)c2[N+](=O)[O-])n1.
What is the InChIKey of 5-fluoro-N-methyl-4-(3-methyl-2-nitrophenoxy)pyrimidin-2-amine?
The InChIKey is FYPPWIFVZFKYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN4O3/c1-7-4-3-5-9(10(7)17(18)19)20-11-8(13)6-15-12(14-2)16-11/h3-6H,1-2H3,(H,14,15,16).
What are the key properties of 5-fluoro-N-methyl-4-(3-methyl-2-nitrophenoxy)pyrimidin-2-amine?
5-fluoro-N-methyl-4-(3-methyl-2-nitrophenoxy)pyrimidin-2-amine has a molecular weight of 278.24 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methyl-4-(3-methyl-2-nitrophenoxy)pyrimidin-2-amine is sourced from PubChem (CID 80874791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).