4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-propylpyrimidin-2-amine

C14H13FN4OS — CID 80863805

IUPAC4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(F)c(Sc2nc3ccccc3o2)n1
InChIInChI=1S/C14H13FN4OS/c1-2-7-16-13-17-8-9(15)12(19-13)21-14-18-10-5-3-4-6-11(10)20-14/h3-6,8H,2,7H2,1H3,(H,16,17,19)
InChIKeyRHYSPNXUPVGETA-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.73
Rot. Bonds5

About 4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-propylpyrimidin-2-amine

4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-propylpyrimidin-2-amine (PubChem CID 80863805) has the molecular formula C14H13FN4OS and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-propylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-propylpyrimidin-2-amine
PubChem CID80863805
Molecular FormulaC14H13FN4OS
Molecular Weight304.35 g/mol
Exact Mass304.08
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-propylpyrimidin-2-amine
SMILESCCCNc1ncc(F)c(Sc2nc3ccccc3o2)n1
InChIInChI=1S/C14H13FN4OS/c1-2-7-16-13-17-8-9(15)12(19-13)21-14-18-10-5-3-4-6-11(10)20-14/h3-6,8H,2,7H2,1H3,(H,16,17,19)
InChIKeyRHYSPNXUPVGETA-UHFFFAOYSA-N
XLogP3.73
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-propylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-propylpyrimidin-2-amine?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-propylpyrimidin-2-amine (CID 80863805) is 4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-propylpyrimidin-2-amine.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-propylpyrimidin-2-amine?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-propylpyrimidin-2-amine is CCCNc1ncc(F)c(Sc2nc3ccccc3o2)n1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-propylpyrimidin-2-amine?
The InChIKey is RHYSPNXUPVGETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN4OS/c1-2-7-16-13-17-8-9(15)12(19-13)21-14-18-10-5-3-4-6-11(10)20-14/h3-6,8H,2,7H2,1H3,(H,16,17,19).
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-propylpyrimidin-2-amine?
4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-propylpyrimidin-2-amine has a molecular weight of 304.35 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanyl)-5-fluoro-N-propylpyrimidin-2-amine is sourced from PubChem (CID 80863805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).