2-(2-amino-5-ethoxy-4-fluorophenyl)sulfanylpyrimidine-4,6-diamine

C12H14FN5OS — CID 63594148

IUPAC2-(2-amino-5-ethoxy-4-fluorophenyl)sulfanylpyrimidine-4,6-diamine
SMILESCCOc1cc(Sc2nc(N)cc(N)n2)c(N)cc1F
InChIInChI=1S/C12H14FN5OS/c1-2-19-8-4-9(7(14)3-6(8)13)20-12-17-10(15)5-11(16)18-12/h3-5H,2,14H2,1H3,(H4,15,16,17,18)
InChIKeyGHLXAKMLWNOMNI-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.91
Rot. Bonds4

About 2-(2-amino-5-ethoxy-4-fluorophenyl)sulfanylpyrimidine-4,6-diamine

2-(2-amino-5-ethoxy-4-fluorophenyl)sulfanylpyrimidine-4,6-diamine (PubChem CID 63594148) has the molecular formula C12H14FN5OS and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(2-amino-5-ethoxy-4-fluorophenyl)sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(2-amino-5-ethoxy-4-fluorophenyl)sulfanylpyrimidine-4,6-diamine
PubChem CID63594148
Molecular FormulaC12H14FN5OS
Molecular Weight295.34 g/mol
Exact Mass295.09
IUPAC Name2-(2-amino-5-ethoxy-4-fluorophenyl)sulfanylpyrimidine-4,6-diamine
SMILESCCOc1cc(Sc2nc(N)cc(N)n2)c(N)cc1F
InChIInChI=1S/C12H14FN5OS/c1-2-19-8-4-9(7(14)3-6(8)13)20-12-17-10(15)5-11(16)18-12/h3-5H,2,14H2,1H3,(H4,15,16,17,18)
InChIKeyGHLXAKMLWNOMNI-UHFFFAOYSA-N
XLogP1.91
TPSA113.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-ethoxy-4-fluorophenyl)sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-(2-amino-5-ethoxy-4-fluorophenyl)sulfanylpyrimidine-4,6-diamine (CID 63594148) is 2-(2-amino-5-ethoxy-4-fluorophenyl)sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-(2-amino-5-ethoxy-4-fluorophenyl)sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-(2-amino-5-ethoxy-4-fluorophenyl)sulfanylpyrimidine-4,6-diamine is CCOc1cc(Sc2nc(N)cc(N)n2)c(N)cc1F.
What is the InChIKey of 2-(2-amino-5-ethoxy-4-fluorophenyl)sulfanylpyrimidine-4,6-diamine?
The InChIKey is GHLXAKMLWNOMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN5OS/c1-2-19-8-4-9(7(14)3-6(8)13)20-12-17-10(15)5-11(16)18-12/h3-5H,2,14H2,1H3,(H4,15,16,17,18).
What are the key properties of 2-(2-amino-5-ethoxy-4-fluorophenyl)sulfanylpyrimidine-4,6-diamine?
2-(2-amino-5-ethoxy-4-fluorophenyl)sulfanylpyrimidine-4,6-diamine has a molecular weight of 295.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-ethoxy-4-fluorophenyl)sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 63594148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).