2-amino-6-[2-fluoro-5-[2-[5-(2-methylsulfanylethoxy)pyrazin-2-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

C21H24FN5O3S — CID 58449034

About 2-amino-6-[2-fluoro-5-[2-[5-(2-methylsulfanylethoxy)pyrazin-2-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

2-amino-6-[2-fluoro-5-[2-[5-(2-methylsulfanylethoxy)pyrazin-2-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 58449034) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is 2-amino-6-[2-fluoro-5-[2-[5-(2-methylsulfanylethoxy)pyrazin-2-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-amino-6-[2-fluoro-5-[2-[5-(2-methylsulfanylethoxy)pyrazin-2-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
• PubChem CID: 58449034
• Molecular Formula: C21H24FN5O3S
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.16
• IUPAC Name: 2-amino-6-[2-fluoro-5-[2-[5-(2-methylsulfanylethoxy)pyrazin-2-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
• SMILES: CSCCOc1cnc(C(=O)Cc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1
• InChI: InChI=1S/C21H24FN5O3S/c1-21(10-19(29)27(2)20(23)26-21)14-8-13(4-5-15(14)22)9-17(28)16-11-25-18(12-24-16)30-6-7-31-3/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H2,23,26)
• InChIKey: IOAZBBRHMSOCLB-UHFFFAOYSA-N
• XLogP: 2.17
• TPSA: 110.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-fluoro-5-[2-[5-(2-methylsulfanylethoxy)pyrazin-2-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?

The IUPAC name of 2-amino-6-[2-fluoro-5-[2-[5-(2-methylsulfanylethoxy)pyrazin-2-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 58449034) is 2-amino-6-[2-fluoro-5-[2-[5-(2-methylsulfanylethoxy)pyrazin-2-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

What is the SMILES notation for 2-amino-6-[2-fluoro-5-[2-[5-(2-methylsulfanylethoxy)pyrazin-2-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?

The canonical SMILES for 2-amino-6-[2-fluoro-5-[2-[5-(2-methylsulfanylethoxy)pyrazin-2-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is CSCCOc1cnc(C(=O)Cc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)cn1.

What is the InChIKey of 2-amino-6-[2-fluoro-5-[2-[5-(2-methylsulfanylethoxy)pyrazin-2-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?

The InChIKey is IOAZBBRHMSOCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c1-21(10-19(29)27(2)20(23)26-21)14-8-13(4-5-15(14)22)9-17(28)16-11-25-18(12-24-16)30-6-7-31-3/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H2,23,26).

What are the key properties of 2-amino-6-[2-fluoro-5-[2-[5-(2-methylsulfanylethoxy)pyrazin-2-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?

2-amino-6-[2-fluoro-5-[2-[5-(2-methylsulfanylethoxy)pyrazin-2-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 445.52 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[2-fluoro-5-[2-[5-(2-methylsulfanylethoxy)pyrazin-2-yl]-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 58449034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).