1-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-1-methyl-3-propan-2-ylthiourea

C24H32FN5O4S — CID 54692317

About 1-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-1-methyl-3-propan-2-ylthiourea

1-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-1-methyl-3-propan-2-ylthiourea (PubChem CID 54692317) has the molecular formula C24H32FN5O4S and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-1-methyl-3-propan-2-ylthiourea.

Molecular Properties

• Compound Name: 1-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-1-methyl-3-propan-2-ylthiourea
• PubChem CID: 54692317
• Molecular Formula: C24H32FN5O4S
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.22
• IUPAC Name: 1-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-1-methyl-3-propan-2-ylthiourea
• SMILES: CC(C)NC(=S)N(C)CCC1CN(Cc2ccc(F)cc2)C(=O)c2c(O)c(=O)n(C(C)C)c(=O)n21
• InChI: InChI=1S/C24H32FN5O4S/c1-14(2)26-23(35)27(5)11-10-18-13-28(12-16-6-8-17(25)9-7-16)21(32)19-20(31)22(33)29(15(3)4)24(34)30(18)19/h6-9,14-15,18,31H,10-13H2,1-5H3,(H,26,35)
• InChIKey: IZXLNIZOMPGCJT-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 99.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-1-methyl-3-propan-2-ylthiourea?

The IUPAC name of 1-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-1-methyl-3-propan-2-ylthiourea (CID 54692317) is 1-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-1-methyl-3-propan-2-ylthiourea.

What is the SMILES notation for 1-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-1-methyl-3-propan-2-ylthiourea?

The canonical SMILES for 1-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-1-methyl-3-propan-2-ylthiourea is CC(C)NC(=S)N(C)CCC1CN(Cc2ccc(F)cc2)C(=O)c2c(O)c(=O)n(C(C)C)c(=O)n21.

What is the InChIKey of 1-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-1-methyl-3-propan-2-ylthiourea?

The InChIKey is IZXLNIZOMPGCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN5O4S/c1-14(2)26-23(35)27(5)11-10-18-13-28(12-16-6-8-17(25)9-7-16)21(32)19-20(31)22(33)29(15(3)4)24(34)30(18)19/h6-9,14-15,18,31H,10-13H2,1-5H3,(H,26,35).

What are the key properties of 1-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-1-methyl-3-propan-2-ylthiourea?

1-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-1-methyl-3-propan-2-ylthiourea has a molecular weight of 505.62 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,6,8-trioxo-7-propan-2-yl-3,4-dihydropyrazino[1,2-c]pyrimidin-4-yl]ethyl]-1-methyl-3-propan-2-ylthiourea is sourced from PubChem (CID 54692317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).