2-(3-methyl-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide

C22H21F3N4O5 — CID 10028039

IUPAC2-(3-methyl-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(C)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C22H21F3N4O5/c1-11(2)16(18(31)22(23,24)25)26-15(30)10-29-14(12-7-5-4-6-8-12)9-13-17(20(29)33)27-21(34)28(3)19(13)32/h4-9,11,16H,10H2,1-3H3,(H,26,30)(H,27,34)
InChIKeyXXNQRMGSCMZMGD-UHFFFAOYSA-N
MW478.43 g/mol
LogP1.33
Rot. Bonds6

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

2-(3-methyl-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (PubChem CID 10028039) has the molecular formula C22H21F3N4O5 and a molecular weight of 478.43 g/mol. Its IUPAC name is 2-(3-methyl-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-(3-methyl-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
PubChem CID10028039
Molecular FormulaC22H21F3N4O5
Molecular Weight478.43 g/mol
Exact Mass478.15
IUPAC Name2-(3-methyl-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide
SMILESCC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(C)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C22H21F3N4O5/c1-11(2)16(18(31)22(23,24)25)26-15(30)10-29-14(12-7-5-4-6-8-12)9-13-17(20(29)33)27-21(34)28(3)19(13)32/h4-9,11,16H,10H2,1-3H3,(H,26,30)(H,27,34)
InChIKeyXXNQRMGSCMZMGD-UHFFFAOYSA-N
XLogP1.33
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The IUPAC name of 2-(3-methyl-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (CID 10028039) is 2-(3-methyl-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide.
What is the SMILES notation for 2-(3-methyl-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The canonical SMILES for 2-(3-methyl-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is CC(C)C(NC(=O)Cn1c(-c2ccccc2)cc2c(=O)n(C)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F.
What is the InChIKey of 2-(3-methyl-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
The InChIKey is XXNQRMGSCMZMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O5/c1-11(2)16(18(31)22(23,24)25)26-15(30)10-29-14(12-7-5-4-6-8-12)9-13-17(20(29)33)27-21(34)28(3)19(13)32/h4-9,11,16H,10H2,1-3H3,(H,26,30)(H,27,34).
What are the key properties of 2-(3-methyl-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide?
2-(3-methyl-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide has a molecular weight of 478.43 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,4,8-trioxo-6-phenyl-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide is sourced from PubChem (CID 10028039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).