5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,2,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile

C21H14ClF5N4O3 — CID 175299096

About 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,2,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile

5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,2,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile (PubChem CID 175299096) has the molecular formula C21H14ClF5N4O3 and a molecular weight of 500.81 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,2,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,2,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile
• PubChem CID: 175299096
• Molecular Formula: C21H14ClF5N4O3
• Molecular Weight: 500.81 g/mol
• Exact Mass: 500.07
• IUPAC Name: 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,2,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile
• SMILES: COc1nc(C)ccc1Cn1cnc(C(F)C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2F)c1=O
• InChI: InChI=1S/C21H14ClF5N4O3/c1-10-3-4-11(19(30-10)33-2)8-31-9-29-16(18(24)21(25,26)27)17(20(31)32)34-14-6-13(22)5-12(7-28)15(14)23/h3-6,9,18H,8H2,1-2H3
• InChIKey: BUVRDMRKGXNPGZ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 90.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.81
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,2,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile?

The IUPAC name of 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,2,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile (CID 175299096) is 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,2,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile.

What is the SMILES notation for 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,2,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile?

The canonical SMILES for 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,2,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile is COc1nc(C)ccc1Cn1cnc(C(F)C(F)(F)F)c(Oc2cc(Cl)cc(C#N)c2F)c1=O.

What is the InChIKey of 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,2,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile?

The InChIKey is BUVRDMRKGXNPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF5N4O3/c1-10-3-4-11(19(30-10)33-2)8-31-9-29-16(18(24)21(25,26)27)17(20(31)32)34-14-6-13(22)5-12(7-28)15(14)23/h3-6,9,18H,8H2,1-2H3.

What are the key properties of 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,2,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile?

5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,2,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile has a molecular weight of 500.81 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-fluoro-3-[1-[(2-methoxy-6-methyl-3-pyridinyl)methyl]-6-oxo-4-(1,2,2,2-tetrafluoroethyl)pyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 175299096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).