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

C22H23F3N4O5 — CID 10648381

IUPAC2-(3-benzyl-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1ccc2c(=O)n(Cc3ccccc3)c(=O)[nH]c2c1=O)C(O)C(F)(F)F
InChIInChI=1S/C22H23F3N4O5/c1-12(2)16(18(31)22(23,24)25)26-15(30)11-28-9-8-14-17(20(28)33)27-21(34)29(19(14)32)10-13-6-4-3-5-7-13/h3-9,12,16,18,31H,10-11H2,1-2H3,(H,26,30)(H,27,34)
InChIKeyKOMHBLQVJJPPOK-UHFFFAOYSA-N
MW480.44 g/mol
LogP0.96
Rot. Bonds7

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

2-(3-benzyl-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide (PubChem CID 10648381) has the molecular formula C22H23F3N4O5 and a molecular weight of 480.44 g/mol. Its IUPAC name is 2-(3-benzyl-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide.

Molecular Properties

Compound Name2-(3-benzyl-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
PubChem CID10648381
Molecular FormulaC22H23F3N4O5
Molecular Weight480.44 g/mol
Exact Mass480.16
IUPAC Name2-(3-benzyl-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1ccc2c(=O)n(Cc3ccccc3)c(=O)[nH]c2c1=O)C(O)C(F)(F)F
InChIInChI=1S/C22H23F3N4O5/c1-12(2)16(18(31)22(23,24)25)26-15(30)11-28-9-8-14-17(20(28)33)27-21(34)29(19(14)32)10-13-6-4-3-5-7-13/h3-9,12,16,18,31H,10-11H2,1-2H3,(H,26,30)(H,27,34)
InChIKeyKOMHBLQVJJPPOK-UHFFFAOYSA-N
XLogP0.96
TPSA126.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.44
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2,4,8-trioxo-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-benzyl-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide (CID 10648381) is 2-(3-benzyl-2,4,8-trioxo-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-benzyl-2,4,8-trioxo-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-benzyl-2,4,8-trioxo-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)Cn1ccc2c(=O)n(Cc3ccccc3)c(=O)[nH]c2c1=O)C(O)C(F)(F)F.
What is the InChIKey of 2-(3-benzyl-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?
The InChIKey is KOMHBLQVJJPPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O5/c1-12(2)16(18(31)22(23,24)25)26-15(30)11-28-9-8-14-17(20(28)33)27-21(34)29(19(14)32)10-13-6-4-3-5-7-13/h3-9,12,16,18,31H,10-11H2,1-2H3,(H,26,30)(H,27,34).
What are the key properties of 2-(3-benzyl-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)acetamide?
2-(3-benzyl-2,4,8-trioxo-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 480.44 g/mol, XLogP of 0.96, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2,4,8-trioxo-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 10648381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).