2-amino-6-[2-fluoro-5-[2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

C23H22FN3O4 — CID 58448550

About 2-amino-6-[2-fluoro-5-[2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one

2-amino-6-[2-fluoro-5-[2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 58448550) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is 2-amino-6-[2-fluoro-5-[2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-amino-6-[2-fluoro-5-[2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
• PubChem CID: 58448550
• Molecular Formula: C23H22FN3O4
• Molecular Weight: 423.44 g/mol
• Exact Mass: 423.16
• IUPAC Name: 2-amino-6-[2-fluoro-5-[2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
• SMILES: Cc1c(C(=O)Cc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)oc2ccc(O)cc12
• InChI: InChI=1S/C23H22FN3O4/c1-12-15-10-14(28)5-7-19(15)31-21(12)18(29)9-13-4-6-17(24)16(8-13)23(2)11-20(30)27(3)22(25)26-23/h4-8,10,28H,9,11H2,1-3H3,(H2,25,26)
• InChIKey: QGEUWTDIROIFKW-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 109.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.44
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[2-fluoro-5-[2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?

The IUPAC name of 2-amino-6-[2-fluoro-5-[2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 58448550) is 2-amino-6-[2-fluoro-5-[2-(5-hydroxy-3-methyl-1-benzofuran-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-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?

The canonical SMILES for 2-amino-6-[2-fluoro-5-[2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is Cc1c(C(=O)Cc2ccc(F)c(C3(C)CC(=O)N(C)C(N)=N3)c2)oc2ccc(O)cc12.

What is the InChIKey of 2-amino-6-[2-fluoro-5-[2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?

The InChIKey is QGEUWTDIROIFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-12-15-10-14(28)5-7-19(15)31-21(12)18(29)9-13-4-6-17(24)16(8-13)23(2)11-20(30)27(3)22(25)26-23/h4-8,10,28H,9,11H2,1-3H3,(H2,25,26).

What are the key properties of 2-amino-6-[2-fluoro-5-[2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one?

2-amino-6-[2-fluoro-5-[2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 423.44 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[2-fluoro-5-[2-(5-hydroxy-3-methyl-1-benzofuran-2-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 58448550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).