4-amino-1-[2-chloro-4-[(E)-4-[3-chloro-4-(methylaminomethyl)phenyl]-1,1,1-trifluorobut-3-en-2-yl]-6-methylphenyl]pyrimidin-2-one

C23H21Cl2F3N4O — CID 134222020

About 4-amino-1-[2-chloro-4-[(E)-4-[3-chloro-4-(methylaminomethyl)phenyl]-1,1,1-trifluorobut-3-en-2-yl]-6-methylphenyl]pyrimidin-2-one

4-amino-1-[2-chloro-4-[(E)-4-[3-chloro-4-(methylaminomethyl)phenyl]-1,1,1-trifluorobut-3-en-2-yl]-6-methylphenyl]pyrimidin-2-one (PubChem CID 134222020) has the molecular formula C23H21Cl2F3N4O and a molecular weight of 497.35 g/mol. Its IUPAC name is 4-amino-1-[2-chloro-4-[(E)-4-[3-chloro-4-(methylaminomethyl)phenyl]-1,1,1-trifluorobut-3-en-2-yl]-6-methylphenyl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[2-chloro-4-[(E)-4-[3-chloro-4-(methylaminomethyl)phenyl]-1,1,1-trifluorobut-3-en-2-yl]-6-methylphenyl]pyrimidin-2-one
• PubChem CID: 134222020
• Molecular Formula: C23H21Cl2F3N4O
• Molecular Weight: 497.35 g/mol
• Exact Mass: 496.10
• IUPAC Name: 4-amino-1-[2-chloro-4-[(E)-4-[3-chloro-4-(methylaminomethyl)phenyl]-1,1,1-trifluorobut-3-en-2-yl]-6-methylphenyl]pyrimidin-2-one
• SMILES: CNCc1ccc(/C=C/C(c2cc(C)c(-n3ccc(N)nc3=O)c(Cl)c2)C(F)(F)F)cc1Cl
• InChI: InChI=1S/C23H21Cl2F3N4O/c1-13-9-16(11-19(25)21(13)32-8-7-20(29)31-22(32)33)17(23(26,27)28)6-4-14-3-5-15(12-30-2)18(24)10-14/h3-11,17,30H,12H2,1-2H3,(H2,29,31,33)/b6-4+
• InChIKey: LWLOQORAGQNJOD-GQCTYLIASA-N
• XLogP: 5.51
• TPSA: 72.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.35
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-chloro-4-[(E)-4-[3-chloro-4-(methylaminomethyl)phenyl]-1,1,1-trifluorobut-3-en-2-yl]-6-methylphenyl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[2-chloro-4-[(E)-4-[3-chloro-4-(methylaminomethyl)phenyl]-1,1,1-trifluorobut-3-en-2-yl]-6-methylphenyl]pyrimidin-2-one (CID 134222020) is 4-amino-1-[2-chloro-4-[(E)-4-[3-chloro-4-(methylaminomethyl)phenyl]-1,1,1-trifluorobut-3-en-2-yl]-6-methylphenyl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[2-chloro-4-[(E)-4-[3-chloro-4-(methylaminomethyl)phenyl]-1,1,1-trifluorobut-3-en-2-yl]-6-methylphenyl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[2-chloro-4-[(E)-4-[3-chloro-4-(methylaminomethyl)phenyl]-1,1,1-trifluorobut-3-en-2-yl]-6-methylphenyl]pyrimidin-2-one is CNCc1ccc(/C=C/C(c2cc(C)c(-n3ccc(N)nc3=O)c(Cl)c2)C(F)(F)F)cc1Cl.

What is the InChIKey of 4-amino-1-[2-chloro-4-[(E)-4-[3-chloro-4-(methylaminomethyl)phenyl]-1,1,1-trifluorobut-3-en-2-yl]-6-methylphenyl]pyrimidin-2-one?

The InChIKey is LWLOQORAGQNJOD-GQCTYLIASA-N. The full InChI is InChI=1S/C23H21Cl2F3N4O/c1-13-9-16(11-19(25)21(13)32-8-7-20(29)31-22(32)33)17(23(26,27)28)6-4-14-3-5-15(12-30-2)18(24)10-14/h3-11,17,30H,12H2,1-2H3,(H2,29,31,33)/b6-4+.

What are the key properties of 4-amino-1-[2-chloro-4-[(E)-4-[3-chloro-4-(methylaminomethyl)phenyl]-1,1,1-trifluorobut-3-en-2-yl]-6-methylphenyl]pyrimidin-2-one?

4-amino-1-[2-chloro-4-[(E)-4-[3-chloro-4-(methylaminomethyl)phenyl]-1,1,1-trifluorobut-3-en-2-yl]-6-methylphenyl]pyrimidin-2-one has a molecular weight of 497.35 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[2-chloro-4-[(E)-4-[3-chloro-4-(methylaminomethyl)phenyl]-1,1,1-trifluorobut-3-en-2-yl]-6-methylphenyl]pyrimidin-2-one is sourced from PubChem (CID 134222020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).