4-amino-1-[2-(aminomethyl)-5-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-5-chloro-4-fluorophenyl]-4,4,4-trifluorobut-1-enyl]phenyl]pyrimidin-2-one

C25H20ClF4N7O2 — CID 134222015

About 4-amino-1-[2-(aminomethyl)-5-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-5-chloro-4-fluorophenyl]-4,4,4-trifluorobut-1-enyl]phenyl]pyrimidin-2-one

4-amino-1-[2-(aminomethyl)-5-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-5-chloro-4-fluorophenyl]-4,4,4-trifluorobut-1-enyl]phenyl]pyrimidin-2-one (PubChem CID 134222015) has the molecular formula C25H20ClF4N7O2 and a molecular weight of 561.93 g/mol. Its IUPAC name is 4-amino-1-[2-(aminomethyl)-5-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-5-chloro-4-fluorophenyl]-4,4,4-trifluorobut-1-enyl]phenyl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[2-(aminomethyl)-5-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-5-chloro-4-fluorophenyl]-4,4,4-trifluorobut-1-enyl]phenyl]pyrimidin-2-one
• PubChem CID: 134222015
• Molecular Formula: C25H20ClF4N7O2
• Molecular Weight: 561.93 g/mol
• Exact Mass: 561.13
• IUPAC Name: 4-amino-1-[2-(aminomethyl)-5-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-5-chloro-4-fluorophenyl]-4,4,4-trifluorobut-1-enyl]phenyl]pyrimidin-2-one
• SMILES: NCc1ccc(/C=C/C(c2cc(Cl)c(F)c(-n3ccc(N)nc3=O)c2)C(F)(F)F)cc1-n1ccc(N)nc1=O
• InChI: InChI=1S/C25H20ClF4N7O2/c26-17-10-15(11-19(22(17)27)37-8-6-21(33)35-24(37)39)16(25(28,29)30)4-2-13-1-3-14(12-31)18(9-13)36-7-5-20(32)34-23(36)38/h1-11,16H,12,31H2,(H2,32,34,38)(H2,33,35,39)/b4-2+
• InChIKey: MWBRNEYKWSOBCM-DUXPYHPUSA-N
• XLogP: 3.55
• TPSA: 147.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.93
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(aminomethyl)-5-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-5-chloro-4-fluorophenyl]-4,4,4-trifluorobut-1-enyl]phenyl]pyrimidin-2-one?

The IUPAC name of 4-amino-1-[2-(aminomethyl)-5-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-5-chloro-4-fluorophenyl]-4,4,4-trifluorobut-1-enyl]phenyl]pyrimidin-2-one (CID 134222015) is 4-amino-1-[2-(aminomethyl)-5-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-5-chloro-4-fluorophenyl]-4,4,4-trifluorobut-1-enyl]phenyl]pyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[2-(aminomethyl)-5-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-5-chloro-4-fluorophenyl]-4,4,4-trifluorobut-1-enyl]phenyl]pyrimidin-2-one?

The canonical SMILES for 4-amino-1-[2-(aminomethyl)-5-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-5-chloro-4-fluorophenyl]-4,4,4-trifluorobut-1-enyl]phenyl]pyrimidin-2-one is NCc1ccc(/C=C/C(c2cc(Cl)c(F)c(-n3ccc(N)nc3=O)c2)C(F)(F)F)cc1-n1ccc(N)nc1=O.

What is the InChIKey of 4-amino-1-[2-(aminomethyl)-5-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-5-chloro-4-fluorophenyl]-4,4,4-trifluorobut-1-enyl]phenyl]pyrimidin-2-one?

The InChIKey is MWBRNEYKWSOBCM-DUXPYHPUSA-N. The full InChI is InChI=1S/C25H20ClF4N7O2/c26-17-10-15(11-19(22(17)27)37-8-6-21(33)35-24(37)39)16(25(28,29)30)4-2-13-1-3-14(12-31)18(9-13)36-7-5-20(32)34-23(36)38/h1-11,16H,12,31H2,(H2,32,34,38)(H2,33,35,39)/b4-2+.

What are the key properties of 4-amino-1-[2-(aminomethyl)-5-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-5-chloro-4-fluorophenyl]-4,4,4-trifluorobut-1-enyl]phenyl]pyrimidin-2-one?

4-amino-1-[2-(aminomethyl)-5-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-5-chloro-4-fluorophenyl]-4,4,4-trifluorobut-1-enyl]phenyl]pyrimidin-2-one has a molecular weight of 561.93 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[2-(aminomethyl)-5-[(E)-3-[3-(4-amino-2-oxopyrimidin-1-yl)-5-chloro-4-fluorophenyl]-4,4,4-trifluorobut-1-enyl]phenyl]pyrimidin-2-one is sourced from PubChem (CID 134222015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).