2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimidine-4,6-diamine

C14H12FN5OS — CID 16600199

IUPAC2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2ncc(-c3ccc(F)cc3)o2)n1
InChIInChI=1S/C14H12FN5OS/c15-9-3-1-8(2-4-9)10-6-18-13(21-10)7-22-14-19-11(16)5-12(17)20-14/h1-6H,7H2,(H4,16,17,19,20)
InChIKeySDQBUEKKKWHTOL-UHFFFAOYSA-N
MW317.35 g/mol
LogP2.73
Rot. Bonds4

About 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimidine-4,6-diamine

2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 16600199) has the molecular formula C14H12FN5OS and a molecular weight of 317.35 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID16600199
Molecular FormulaC14H12FN5OS
Molecular Weight317.35 g/mol
Exact Mass317.07
IUPAC Name2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2ncc(-c3ccc(F)cc3)o2)n1
InChIInChI=1S/C14H12FN5OS/c15-9-3-1-8(2-4-9)10-6-18-13(21-10)7-22-14-19-11(16)5-12(17)20-14/h1-6H,7H2,(H4,16,17,19,20)
InChIKeySDQBUEKKKWHTOL-UHFFFAOYSA-N
XLogP2.73
TPSA103.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimidine-4,6-diamine (CID 16600199) is 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimidine-4,6-diamine is Nc1cc(N)nc(SCc2ncc(-c3ccc(F)cc3)o2)n1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is SDQBUEKKKWHTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5OS/c15-9-3-1-8(2-4-9)10-6-18-13(21-10)7-22-14-19-11(16)5-12(17)20-14/h1-6H,7H2,(H4,16,17,19,20).
What are the key properties of 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimidine-4,6-diamine?
2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 317.35 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 16600199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).