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

C14H13N5O2S — CID 135417555

IUPAC4-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccccc1-c1noc(CSc2nc(N)cc(=O)[nH]2)n1
InChIInChI=1S/C14H13N5O2S/c1-8-4-2-3-5-9(8)13-18-12(21-19-13)7-22-14-16-10(15)6-11(20)17-14/h2-6H,7H2,1H3,(H3,15,16,17,20)
InChIKeyKDSKEXKKYPBZAA-UHFFFAOYSA-N
MW315.36 g/mol
LogP2.00
Rot. Bonds4

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

4-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135417555) has the molecular formula C14H13N5O2S and a molecular weight of 315.36 g/mol. Its IUPAC name is 4-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135417555
Molecular FormulaC14H13N5O2S
Molecular Weight315.36 g/mol
Exact Mass315.08
IUPAC Name4-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1ccccc1-c1noc(CSc2nc(N)cc(=O)[nH]2)n1
InChIInChI=1S/C14H13N5O2S/c1-8-4-2-3-5-9(8)13-18-12(21-19-13)7-22-14-16-10(15)6-11(20)17-14/h2-6H,7H2,1H3,(H3,15,16,17,20)
InChIKeyKDSKEXKKYPBZAA-UHFFFAOYSA-N
XLogP2.00
TPSA110.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one 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-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (CID 135417555) is 4-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is Cc1ccccc1-c1noc(CSc2nc(N)cc(=O)[nH]2)n1.
What is the InChIKey of 4-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is KDSKEXKKYPBZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2S/c1-8-4-2-3-5-9(8)13-18-12(21-19-13)7-22-14-16-10(15)6-11(20)17-14/h2-6H,7H2,1H3,(H3,15,16,17,20).
What are the key properties of 4-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 315.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135417555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).