[3,5-bis(trifluoromethyl)phenyl]methyl 8-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

C24H20ClF6N3O4 — CID 142885645

About [3,5-bis(trifluoromethyl)phenyl]methyl 8-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate

[3,5-bis(trifluoromethyl)phenyl]methyl 8-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (PubChem CID 142885645) has the molecular formula C24H20ClF6N3O4 and a molecular weight of 563.88 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl 8-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

Molecular Properties

• Compound Name: [3,5-bis(trifluoromethyl)phenyl]methyl 8-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• PubChem CID: 142885645
• Molecular Formula: C24H20ClF6N3O4
• Molecular Weight: 563.88 g/mol
• Exact Mass: 563.10
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]methyl 8-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate
• SMILES: O=C1CN2C(=O)CCN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2CN1Cc1ccccc1Cl
• InChI: InChI=1S/C24H20ClF6N3O4/c25-18-4-2-1-3-15(18)10-32-11-19-33(6-5-20(35)34(19)12-21(32)36)22(37)38-13-14-7-16(23(26,27)28)9-17(8-14)24(29,30)31/h1-4,7-9,19H,5-6,10-13H2
• InChIKey: CDQAZONLKWBJEJ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 70.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.88
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 8-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl 8-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate (CID 142885645) is [3,5-bis(trifluoromethyl)phenyl]methyl 8-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate.

What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl 8-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl 8-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is O=C1CN2C(=O)CCN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2CN1Cc1ccccc1Cl.

What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl 8-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

The InChIKey is CDQAZONLKWBJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF6N3O4/c25-18-4-2-1-3-15(18)10-32-11-19-33(6-5-20(35)34(19)12-21(32)36)22(37)38-13-14-7-16(23(26,27)28)9-17(8-14)24(29,30)31/h1-4,7-9,19H,5-6,10-13H2.

What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl 8-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate?

[3,5-bis(trifluoromethyl)phenyl]methyl 8-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate has a molecular weight of 563.88 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(trifluoromethyl)phenyl]methyl 8-[(2-chlorophenyl)methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxylate is sourced from PubChem (CID 142885645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).