5-fluoro-N-methyl-4-(1-phenylethoxy)pyrimidin-2-amine

C13H14FN3O — CID 80860288

IUPAC5-fluoro-N-methyl-4-(1-phenylethoxy)pyrimidin-2-amine
SMILESCNc1ncc(F)c(OC(C)c2ccccc2)n1
InChIInChI=1S/C13H14FN3O/c1-9(10-6-4-3-5-7-10)18-12-11(14)8-16-13(15-2)17-12/h3-9H,1-2H3,(H,15,16,17)
InChIKeyPUDPNBCGUFIJLL-UHFFFAOYSA-N
MW247.27 g/mol
LogP2.80
Rot. Bonds4

About 5-fluoro-N-methyl-4-(1-phenylethoxy)pyrimidin-2-amine

5-fluoro-N-methyl-4-(1-phenylethoxy)pyrimidin-2-amine (PubChem CID 80860288) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 5-fluoro-N-methyl-4-(1-phenylethoxy)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-methyl-4-(1-phenylethoxy)pyrimidin-2-amine
PubChem CID80860288
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name5-fluoro-N-methyl-4-(1-phenylethoxy)pyrimidin-2-amine
SMILESCNc1ncc(F)c(OC(C)c2ccccc2)n1
InChIInChI=1S/C13H14FN3O/c1-9(10-6-4-3-5-7-10)18-12-11(14)8-16-13(15-2)17-12/h3-9H,1-2H3,(H,15,16,17)
InChIKeyPUDPNBCGUFIJLL-UHFFFAOYSA-N
XLogP2.80
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-methyl-4-(1-phenylethoxy)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-methyl-4-(1-phenylethoxy)pyrimidin-2-amine (CID 80860288) is 5-fluoro-N-methyl-4-(1-phenylethoxy)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-methyl-4-(1-phenylethoxy)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-methyl-4-(1-phenylethoxy)pyrimidin-2-amine is CNc1ncc(F)c(OC(C)c2ccccc2)n1.
What is the InChIKey of 5-fluoro-N-methyl-4-(1-phenylethoxy)pyrimidin-2-amine?
The InChIKey is PUDPNBCGUFIJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-9(10-6-4-3-5-7-10)18-12-11(14)8-16-13(15-2)17-12/h3-9H,1-2H3,(H,15,16,17).
What are the key properties of 5-fluoro-N-methyl-4-(1-phenylethoxy)pyrimidin-2-amine?
5-fluoro-N-methyl-4-(1-phenylethoxy)pyrimidin-2-amine has a molecular weight of 247.27 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-methyl-4-(1-phenylethoxy)pyrimidin-2-amine is sourced from PubChem (CID 80860288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).