2-[3-[2-(benzylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide

C30H30F3N5O6 — CID 10746338

About 2-[3-[2-(benzylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide

2-[3-[2-(benzylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide (PubChem CID 10746338) has the molecular formula C30H30F3N5O6 and a molecular weight of 613.59 g/mol. Its IUPAC name is 2-[3-[2-(benzylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[2-(benzylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
• PubChem CID: 10746338
• Molecular Formula: C30H30F3N5O6
• Molecular Weight: 613.59 g/mol
• Exact Mass: 613.21
• IUPAC Name: 2-[3-[2-(benzylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
• SMILES: CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(CC(=O)NCc3ccccc3)c(=O)[nH]c2c1=O)C(O)C(F)(F)F
• InChI: InChI=1S/C30H30F3N5O6/c1-17(2)24(26(41)30(31,32)33)35-23(40)16-37-21(19-11-7-4-8-12-19)13-20-25(28(37)43)36-29(44)38(27(20)42)15-22(39)34-14-18-9-5-3-6-10-18/h3-13,17,24,26,41H,14-16H2,1-2H3,(H,34,39)(H,35,40)(H,36,44)
• InChIKey: CPVDMKYHYKKACQ-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 155.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.59
LogP ≤ 5	1.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(benzylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?

The IUPAC name of 2-[3-[2-(benzylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide (CID 10746338) is 2-[3-[2-(benzylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide.

What is the SMILES notation for 2-[3-[2-(benzylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?

The canonical SMILES for 2-[3-[2-(benzylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide is CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(CC(=O)NCc3ccccc3)c(=O)[nH]c2c1=O)C(O)C(F)(F)F.

What is the InChIKey of 2-[3-[2-(benzylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?

The InChIKey is CPVDMKYHYKKACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O6/c1-17(2)24(26(41)30(31,32)33)35-23(40)16-37-21(19-11-7-4-8-12-19)13-20-25(28(37)43)36-29(44)38(27(20)42)15-22(39)34-14-18-9-5-3-6-10-18/h3-13,17,24,26,41H,14-16H2,1-2H3,(H,34,39)(H,35,40)(H,36,44).

What are the key properties of 2-[3-[2-(benzylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?

2-[3-[2-(benzylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide has a molecular weight of 613.59 g/mol, XLogP of 1.90, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-(benzylamino)-2-oxoethyl]-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide is sourced from PubChem (CID 10746338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).