5-(difluoromethyl)-3-[1-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-[(1S)-1-fluoroethyl]-6-oxopyrimidin-5-yl]oxy-2-methoxybenzonitrile

C22H20F3N5O4 — CID 162349152

About 5-(difluoromethyl)-3-[1-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-[(1S)-1-fluoroethyl]-6-oxopyrimidin-5-yl]oxy-2-methoxybenzonitrile

5-(difluoromethyl)-3-[1-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-[(1S)-1-fluoroethyl]-6-oxopyrimidin-5-yl]oxy-2-methoxybenzonitrile (PubChem CID 162349152) has the molecular formula C22H20F3N5O4 and a molecular weight of 475.43 g/mol. Its IUPAC name is 5-(difluoromethyl)-3-[1-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-[(1S)-1-fluoroethyl]-6-oxopyrimidin-5-yl]oxy-2-methoxybenzonitrile.

Molecular Properties

• Compound Name: 5-(difluoromethyl)-3-[1-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-[(1S)-1-fluoroethyl]-6-oxopyrimidin-5-yl]oxy-2-methoxybenzonitrile
• PubChem CID: 162349152
• Molecular Formula: C22H20F3N5O4
• Molecular Weight: 475.43 g/mol
• Exact Mass: 475.15
• IUPAC Name: 5-(difluoromethyl)-3-[1-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-[(1S)-1-fluoroethyl]-6-oxopyrimidin-5-yl]oxy-2-methoxybenzonitrile
• SMILES: COc1c(C#N)cc(C(F)F)cc1Oc1c([C@H](C)F)ncn(Cc2c(C)nc(C)[nH]c2=O)c1=O
• InChI: InChI=1S/C22H20F3N5O4/c1-10(23)17-19(34-16-6-13(20(24)25)5-14(7-26)18(16)33-4)22(32)30(9-27-17)8-15-11(2)28-12(3)29-21(15)31/h5-6,9-10,20H,8H2,1-4H3,(H,28,29,31)/t10-/m0/s1
• InChIKey: QAZITKUTDGSVNT-JTQLQIEISA-N
• XLogP: 3.63
• TPSA: 122.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.43
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-3-[1-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-[(1S)-1-fluoroethyl]-6-oxopyrimidin-5-yl]oxy-2-methoxybenzonitrile?

The IUPAC name of 5-(difluoromethyl)-3-[1-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-[(1S)-1-fluoroethyl]-6-oxopyrimidin-5-yl]oxy-2-methoxybenzonitrile (CID 162349152) is 5-(difluoromethyl)-3-[1-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-[(1S)-1-fluoroethyl]-6-oxopyrimidin-5-yl]oxy-2-methoxybenzonitrile.

What is the SMILES notation for 5-(difluoromethyl)-3-[1-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-[(1S)-1-fluoroethyl]-6-oxopyrimidin-5-yl]oxy-2-methoxybenzonitrile?

The canonical SMILES for 5-(difluoromethyl)-3-[1-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-[(1S)-1-fluoroethyl]-6-oxopyrimidin-5-yl]oxy-2-methoxybenzonitrile is COc1c(C#N)cc(C(F)F)cc1Oc1c([C@H](C)F)ncn(Cc2c(C)nc(C)[nH]c2=O)c1=O.

What is the InChIKey of 5-(difluoromethyl)-3-[1-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-[(1S)-1-fluoroethyl]-6-oxopyrimidin-5-yl]oxy-2-methoxybenzonitrile?

The InChIKey is QAZITKUTDGSVNT-JTQLQIEISA-N. The full InChI is InChI=1S/C22H20F3N5O4/c1-10(23)17-19(34-16-6-13(20(24)25)5-14(7-26)18(16)33-4)22(32)30(9-27-17)8-15-11(2)28-12(3)29-21(15)31/h5-6,9-10,20H,8H2,1-4H3,(H,28,29,31)/t10-/m0/s1.

What are the key properties of 5-(difluoromethyl)-3-[1-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-[(1S)-1-fluoroethyl]-6-oxopyrimidin-5-yl]oxy-2-methoxybenzonitrile?

5-(difluoromethyl)-3-[1-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-[(1S)-1-fluoroethyl]-6-oxopyrimidin-5-yl]oxy-2-methoxybenzonitrile has a molecular weight of 475.43 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(difluoromethyl)-3-[1-[(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)methyl]-4-[(1S)-1-fluoroethyl]-6-oxopyrimidin-5-yl]oxy-2-methoxybenzonitrile is sourced from PubChem (CID 162349152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).