8-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;methanamine

C25H27F6N5O3 — CID 142885485

About 8-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;methanamine

8-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;methanamine (PubChem CID 142885485) has the molecular formula C25H27F6N5O3 and a molecular weight of 559.51 g/mol. Its IUPAC name is 8-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;methanamine.

Molecular Properties

• Compound Name: 8-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;methanamine
• PubChem CID: 142885485
• Molecular Formula: C25H27F6N5O3
• Molecular Weight: 559.51 g/mol
• Exact Mass: 559.20
• IUPAC Name: 8-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;methanamine
• SMILES: CN.O=C1CN2C(=O)CCN(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2CN1Cc1ccccc1
• InChI: InChI=1S/C24H22F6N4O3.CH5N/c25-23(26,27)17-8-16(9-18(10-17)24(28,29)30)11-31-22(37)33-7-6-20(35)34-14-21(36)32(13-19(33)34)12-15-4-2-1-3-5-15;1-2/h1-5,8-10,19H,6-7,11-14H2,(H,31,37);2H2,1H3
• InChIKey: QJEPGTWMYLMFAN-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 98.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.51
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 8-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;methanamine (CID 142885485) is 8-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;methanamine.

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

The canonical SMILES for 8-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;methanamine is CN.O=C1CN2C(=O)CCN(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2CN1Cc1ccccc1.

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

The InChIKey is QJEPGTWMYLMFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F6N4O3.CH5N/c25-23(26,27)17-8-16(9-18(10-17)24(28,29)30)11-31-22(37)33-7-6-20(35)34-14-21(36)32(13-19(33)34)12-15-4-2-1-3-5-15;1-2/h1-5,8-10,19H,6-7,11-14H2,(H,31,37);2H2,1H3.

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

8-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;methanamine has a molecular weight of 559.51 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-benzyl-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4,7-dioxo-3,6,9,9a-tetrahydro-2H-pyrazino[1,2-a]pyrimidine-1-carboxamide;methanamine is sourced from PubChem (CID 142885485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).