5-(difluoromethyl)-3-[1-[(4-formyl-6-methoxy-2-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-methylbenzonitrile

C23H16F7N5O4 — CID 154942129

About 5-(difluoromethyl)-3-[1-[(4-formyl-6-methoxy-2-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-methylbenzonitrile

5-(difluoromethyl)-3-[1-[(4-formyl-6-methoxy-2-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-methylbenzonitrile (PubChem CID 154942129) has the molecular formula C23H16F7N5O4 and a molecular weight of 559.40 g/mol. Its IUPAC name is 5-(difluoromethyl)-3-[1-[(4-formyl-6-methoxy-2-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-methylbenzonitrile.

Molecular Properties

• Compound Name: 5-(difluoromethyl)-3-[1-[(4-formyl-6-methoxy-2-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-methylbenzonitrile
• PubChem CID: 154942129
• Molecular Formula: C23H16F7N5O4
• Molecular Weight: 559.40 g/mol
• Exact Mass: 559.11
• IUPAC Name: 5-(difluoromethyl)-3-[1-[(4-formyl-6-methoxy-2-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-methylbenzonitrile
• SMILES: COc1nc(C)nc(C=O)c1Cn1cnc(C(F)(F)C(F)(F)F)c(Oc2cc(C(F)F)cc(C#N)c2C)c1=O
• InChI: InChI=1S/C23H16F7N5O4/c1-10-13(6-31)4-12(19(24)25)5-16(10)39-17-18(22(26,27)23(28,29)30)32-9-35(21(17)37)7-14-15(8-36)33-11(2)34-20(14)38-3/h4-5,8-9,19H,7H2,1-3H3
• InChIKey: LPZIEYGNTDNNHQ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 119.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.40
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-3-[1-[(4-formyl-6-methoxy-2-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-methylbenzonitrile?

The IUPAC name of 5-(difluoromethyl)-3-[1-[(4-formyl-6-methoxy-2-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-methylbenzonitrile (CID 154942129) is 5-(difluoromethyl)-3-[1-[(4-formyl-6-methoxy-2-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-methylbenzonitrile.

What is the SMILES notation for 5-(difluoromethyl)-3-[1-[(4-formyl-6-methoxy-2-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-methylbenzonitrile?

The canonical SMILES for 5-(difluoromethyl)-3-[1-[(4-formyl-6-methoxy-2-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-methylbenzonitrile is COc1nc(C)nc(C=O)c1Cn1cnc(C(F)(F)C(F)(F)F)c(Oc2cc(C(F)F)cc(C#N)c2C)c1=O.

What is the InChIKey of 5-(difluoromethyl)-3-[1-[(4-formyl-6-methoxy-2-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-methylbenzonitrile?

The InChIKey is LPZIEYGNTDNNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F7N5O4/c1-10-13(6-31)4-12(19(24)25)5-16(10)39-17-18(22(26,27)23(28,29)30)32-9-35(21(17)37)7-14-15(8-36)33-11(2)34-20(14)38-3/h4-5,8-9,19H,7H2,1-3H3.

What are the key properties of 5-(difluoromethyl)-3-[1-[(4-formyl-6-methoxy-2-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-methylbenzonitrile?

5-(difluoromethyl)-3-[1-[(4-formyl-6-methoxy-2-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-methylbenzonitrile has a molecular weight of 559.40 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(difluoromethyl)-3-[1-[(4-formyl-6-methoxy-2-methylpyrimidin-5-yl)methyl]-6-oxo-4-(1,1,2,2,2-pentafluoroethyl)pyrimidin-5-yl]oxy-2-methylbenzonitrile is sourced from PubChem (CID 154942129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).