4-N-ethyl-6-(3-fluorophenoxy)pyrimidine-2,4-diamine

C12H13FN4O — CID 80870028

IUPAC4-N-ethyl-6-(3-fluorophenoxy)pyrimidine-2,4-diamine
SMILESCCNc1cc(Oc2cccc(F)c2)nc(N)n1
InChIInChI=1S/C12H13FN4O/c1-2-15-10-7-11(17-12(14)16-10)18-9-5-3-4-8(13)6-9/h3-7H,2H2,1H3,(H3,14,15,16,17)
InChIKeyPTYKXKBRQOLYFG-UHFFFAOYSA-N
MW248.26 g/mol
LogP2.42
Rot. Bonds4

About 4-N-ethyl-6-(3-fluorophenoxy)pyrimidine-2,4-diamine

4-N-ethyl-6-(3-fluorophenoxy)pyrimidine-2,4-diamine (PubChem CID 80870028) has the molecular formula C12H13FN4O and a molecular weight of 248.26 g/mol. Its IUPAC name is 4-N-ethyl-6-(3-fluorophenoxy)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-6-(3-fluorophenoxy)pyrimidine-2,4-diamine
PubChem CID80870028
Molecular FormulaC12H13FN4O
Molecular Weight248.26 g/mol
Exact Mass248.11
IUPAC Name4-N-ethyl-6-(3-fluorophenoxy)pyrimidine-2,4-diamine
SMILESCCNc1cc(Oc2cccc(F)c2)nc(N)n1
InChIInChI=1S/C12H13FN4O/c1-2-15-10-7-11(17-12(14)16-10)18-9-5-3-4-8(13)6-9/h3-7H,2H2,1H3,(H3,14,15,16,17)
InChIKeyPTYKXKBRQOLYFG-UHFFFAOYSA-N
XLogP2.42
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(3,4-difluorophenoxy)-4-N-ethylpyrimidine-2,4-diamine
CID 80874134
6-(4-tert-butylphenoxy)-4-N-ethylpyrimidine-2,4-diamine
CID 80867343
6-(3-chlorophenoxy)-4-N-propylpyrimidine-2,4-diamine
CID 80870090
N-ethyl-4-(3-fluorophenoxy)-6-methylpyrimidin-2-amine
CID 80869023
6-(4-butylphenoxy)-4-N-ethylpyrimidine-2,4-diamine
CID 115493746
6-ethoxy-4-N-ethylpyrimidine-2,4-diamine
CID 80858129
4-N-ethyl-6-(4-nitrophenoxy)pyrimidine-2,4-diamine
CID 80870871
[6-(3-fluorophenoxy)-2-methylpyrimidin-4-yl]hydrazine
CID 80916968
4-N-ethyl-6-(trifluoromethoxy)pyrimidine-2,4-diamine
CID 23358672
4-N-[(3-fluorophenyl)methyl]-6-methoxypyrimidine-2,4-diamine
CID 114053013
[2-tert-butyl-6-(3-fluorophenoxy)pyrimidin-4-yl]hydrazine
CID 80979164
4-N-ethyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine-2,4-diamine
CID 80877500

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-6-(3-fluorophenoxy)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-6-(3-fluorophenoxy)pyrimidine-2,4-diamine (CID 80870028) is 4-N-ethyl-6-(3-fluorophenoxy)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-6-(3-fluorophenoxy)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-6-(3-fluorophenoxy)pyrimidine-2,4-diamine is CCNc1cc(Oc2cccc(F)c2)nc(N)n1.
What is the InChIKey of 4-N-ethyl-6-(3-fluorophenoxy)pyrimidine-2,4-diamine?
The InChIKey is PTYKXKBRQOLYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN4O/c1-2-15-10-7-11(17-12(14)16-10)18-9-5-3-4-8(13)6-9/h3-7H,2H2,1H3,(H3,14,15,16,17).
What are the key properties of 4-N-ethyl-6-(3-fluorophenoxy)pyrimidine-2,4-diamine?
4-N-ethyl-6-(3-fluorophenoxy)pyrimidine-2,4-diamine has a molecular weight of 248.26 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-6-(3-fluorophenoxy)pyrimidine-2,4-diamine is sourced from PubChem (CID 80870028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).