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

C13H16FN5OS — CID 63592656

IUPAC2-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpyrimidine-4,6-diamine
SMILESCCCOc1cc(Sc2nc(N)cc(N)n2)c(N)cc1F
InChIInChI=1S/C13H16FN5OS/c1-2-3-20-9-5-10(8(15)4-7(9)14)21-13-18-11(16)6-12(17)19-13/h4-6H,2-3,15H2,1H3,(H4,16,17,18,19)
InChIKeyQILVQVRCUHIYFQ-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.30
Rot. Bonds5

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

2-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpyrimidine-4,6-diamine (PubChem CID 63592656) has the molecular formula C13H16FN5OS and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpyrimidine-4,6-diamine
PubChem CID63592656
Molecular FormulaC13H16FN5OS
Molecular Weight309.37 g/mol
Exact Mass309.11
IUPAC Name2-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpyrimidine-4,6-diamine
SMILESCCCOc1cc(Sc2nc(N)cc(N)n2)c(N)cc1F
InChIInChI=1S/C13H16FN5OS/c1-2-3-20-9-5-10(8(15)4-7(9)14)21-13-18-11(16)6-12(17)19-13/h4-6H,2-3,15H2,1H3,(H4,16,17,18,19)
InChIKeyQILVQVRCUHIYFQ-UHFFFAOYSA-N
XLogP2.30
TPSA113.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.30
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-propoxyphenyl)sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpyrimidine-4,6-diamine (CID 63592656) is 2-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpyrimidine-4,6-diamine is CCCOc1cc(Sc2nc(N)cc(N)n2)c(N)cc1F.
What is the InChIKey of 2-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpyrimidine-4,6-diamine?
The InChIKey is QILVQVRCUHIYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN5OS/c1-2-3-20-9-5-10(8(15)4-7(9)14)21-13-18-11(16)6-12(17)19-13/h4-6H,2-3,15H2,1H3,(H4,16,17,18,19).
What are the key properties of 2-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpyrimidine-4,6-diamine?
2-(2-amino-4-fluoro-5-propoxyphenyl)sulfanylpyrimidine-4,6-diamine has a molecular weight of 309.37 g/mol, XLogP of 2.30, 5 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-propoxyphenyl)sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 63592656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).