4-amino-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one

C13H11N5O2S — CID 135450630

IUPAC4-amino-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2nnc(-c3ccccc3)o2)n1
InChIInChI=1S/C13H11N5O2S/c14-9-6-10(19)16-13(15-9)21-7-11-17-18-12(20-11)8-4-2-1-3-5-8/h1-6H,7H2,(H3,14,15,16,19)
InChIKeyRIVUVOVEBMLXAW-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.69
Rot. Bonds4

About 4-amino-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135450630) has the molecular formula C13H11N5O2S and a molecular weight of 301.33 g/mol. Its IUPAC name is 4-amino-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135450630
Molecular FormulaC13H11N5O2S
Molecular Weight301.33 g/mol
Exact Mass301.06
IUPAC Name4-amino-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESNc1cc(=O)[nH]c(SCc2nnc(-c3ccccc3)o2)n1
InChIInChI=1S/C13H11N5O2S/c14-9-6-10(19)16-13(15-9)21-7-11-17-18-12(20-11)8-4-2-1-3-5-8/h1-6H,7H2,(H3,14,15,16,19)
InChIKeyRIVUVOVEBMLXAW-UHFFFAOYSA-N
XLogP1.69
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135450630) is 4-amino-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one is Nc1cc(=O)[nH]c(SCc2nnc(-c3ccccc3)o2)n1.
What is the InChIKey of 4-amino-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is RIVUVOVEBMLXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2S/c14-9-6-10(19)16-13(15-9)21-7-11-17-18-12(20-11)8-4-2-1-3-5-8/h1-6H,7H2,(H3,14,15,16,19).
What are the key properties of 4-amino-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 301.33 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135450630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).