4-(2-ethylhexoxy)-5-fluoro-N-methylpyrimidin-2-amine

C13H22FN3O — CID 80861799

IUPAC4-(2-ethylhexoxy)-5-fluoro-N-methylpyrimidin-2-amine
SMILESCCCCC(CC)COc1nc(NC)ncc1F
InChIInChI=1S/C13H22FN3O/c1-4-6-7-10(5-2)9-18-12-11(14)8-16-13(15-3)17-12/h8,10H,4-7,9H2,1-3H3,(H,15,16,17)
InChIKeyKODQDNLDJKKDGE-UHFFFAOYSA-N
MW255.34 g/mol
LogP3.25
Rot. Bonds8

About 4-(2-ethylhexoxy)-5-fluoro-N-methylpyrimidin-2-amine

4-(2-ethylhexoxy)-5-fluoro-N-methylpyrimidin-2-amine (PubChem CID 80861799) has the molecular formula C13H22FN3O and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-(2-ethylhexoxy)-5-fluoro-N-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-ethylhexoxy)-5-fluoro-N-methylpyrimidin-2-amine
PubChem CID80861799
Molecular FormulaC13H22FN3O
Molecular Weight255.34 g/mol
Exact Mass255.17
IUPAC Name4-(2-ethylhexoxy)-5-fluoro-N-methylpyrimidin-2-amine
SMILESCCCCC(CC)COc1nc(NC)ncc1F
InChIInChI=1S/C13H22FN3O/c1-4-6-7-10(5-2)9-18-12-11(14)8-16-13(15-3)17-12/h8,10H,4-7,9H2,1-3H3,(H,15,16,17)
InChIKeyKODQDNLDJKKDGE-UHFFFAOYSA-N
XLogP3.25
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylhexoxy)-5-fluoro-N-methylpyrimidin-2-amine?
The IUPAC name of 4-(2-ethylhexoxy)-5-fluoro-N-methylpyrimidin-2-amine (CID 80861799) is 4-(2-ethylhexoxy)-5-fluoro-N-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(2-ethylhexoxy)-5-fluoro-N-methylpyrimidin-2-amine?
The canonical SMILES for 4-(2-ethylhexoxy)-5-fluoro-N-methylpyrimidin-2-amine is CCCCC(CC)COc1nc(NC)ncc1F.
What is the InChIKey of 4-(2-ethylhexoxy)-5-fluoro-N-methylpyrimidin-2-amine?
The InChIKey is KODQDNLDJKKDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22FN3O/c1-4-6-7-10(5-2)9-18-12-11(14)8-16-13(15-3)17-12/h8,10H,4-7,9H2,1-3H3,(H,15,16,17).
What are the key properties of 4-(2-ethylhexoxy)-5-fluoro-N-methylpyrimidin-2-amine?
4-(2-ethylhexoxy)-5-fluoro-N-methylpyrimidin-2-amine has a molecular weight of 255.34 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylhexoxy)-5-fluoro-N-methylpyrimidin-2-amine is sourced from PubChem (CID 80861799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).