2-(2-amino-4-fluoro-5-methoxyphenyl)sulfanylpyrimidine-4,6-diamine

C11H12FN5OS — CID 55217237

IUPAC2-(2-amino-4-fluoro-5-methoxyphenyl)sulfanylpyrimidine-4,6-diamine
SMILESCOc1cc(Sc2nc(N)cc(N)n2)c(N)cc1F
InChIInChI=1S/C11H12FN5OS/c1-18-7-3-8(6(13)2-5(7)12)19-11-16-9(14)4-10(15)17-11/h2-4H,13H2,1H3,(H4,14,15,16,17)
InChIKeyCPGLAWSGTQDNOI-UHFFFAOYSA-N
MW281.32 g/mol
LogP1.52
Rot. Bonds3

About 2-(2-amino-4-fluoro-5-methoxyphenyl)sulfanylpyrimidine-4,6-diamine

2-(2-amino-4-fluoro-5-methoxyphenyl)sulfanylpyrimidine-4,6-diamine (PubChem CID 55217237) has the molecular formula C11H12FN5OS and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-(2-amino-4-fluoro-5-methoxyphenyl)sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(2-amino-4-fluoro-5-methoxyphenyl)sulfanylpyrimidine-4,6-diamine
PubChem CID55217237
Molecular FormulaC11H12FN5OS
Molecular Weight281.32 g/mol
Exact Mass281.07
IUPAC Name2-(2-amino-4-fluoro-5-methoxyphenyl)sulfanylpyrimidine-4,6-diamine
SMILESCOc1cc(Sc2nc(N)cc(N)n2)c(N)cc1F
InChIInChI=1S/C11H12FN5OS/c1-18-7-3-8(6(13)2-5(7)12)19-11-16-9(14)4-10(15)17-11/h2-4H,13H2,1H3,(H4,14,15,16,17)
InChIKeyCPGLAWSGTQDNOI-UHFFFAOYSA-N
XLogP1.52
TPSA113.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 51.52
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-4-fluoro-5-methoxyphenyl)sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-(2-amino-4-fluoro-5-methoxyphenyl)sulfanylpyrimidine-4,6-diamine (CID 55217237) is 2-(2-amino-4-fluoro-5-methoxyphenyl)sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-(2-amino-4-fluoro-5-methoxyphenyl)sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-(2-amino-4-fluoro-5-methoxyphenyl)sulfanylpyrimidine-4,6-diamine is COc1cc(Sc2nc(N)cc(N)n2)c(N)cc1F.
What is the InChIKey of 2-(2-amino-4-fluoro-5-methoxyphenyl)sulfanylpyrimidine-4,6-diamine?
The InChIKey is CPGLAWSGTQDNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN5OS/c1-18-7-3-8(6(13)2-5(7)12)19-11-16-9(14)4-10(15)17-11/h2-4H,13H2,1H3,(H4,14,15,16,17).
What are the key properties of 2-(2-amino-4-fluoro-5-methoxyphenyl)sulfanylpyrimidine-4,6-diamine?
2-(2-amino-4-fluoro-5-methoxyphenyl)sulfanylpyrimidine-4,6-diamine has a molecular weight of 281.32 g/mol, XLogP of 1.52, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-4-fluoro-5-methoxyphenyl)sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 55217237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).