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

C22H21F3N4O5 — CID 10648323

IUPAC2-(3-benzyl-2,4,8-trioxo-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)Cn1ccc2c(=O)n(Cc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C22H21F3N4O5/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/h3-9,12,16H,10-11H2,1-2H3,(H,26,30)(H,27,34)
InChIKeyOXIVZQIMMUHSBZ-UHFFFAOYSA-N
MW478.43 g/mol
LogP1.17
Rot. Bonds7

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

2-(3-benzyl-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide (PubChem CID 10648323) has the molecular formula C22H21F3N4O5 and a molecular weight of 478.43 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-4-methyl-2-oxopentan-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-4-methyl-2-oxopentan-3-yl)acetamide
PubChem CID10648323
Molecular FormulaC22H21F3N4O5
Molecular Weight478.43 g/mol
Exact Mass478.15
IUPAC Name2-(3-benzyl-2,4,8-trioxo-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)Cn1ccc2c(=O)n(Cc3ccccc3)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F
InChIInChI=1S/C22H21F3N4O5/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/h3-9,12,16H,10-11H2,1-2H3,(H,26,30)(H,27,34)
InChIKeyOXIVZQIMMUHSBZ-UHFFFAOYSA-N
XLogP1.17
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(3-benzyl-2,4,8-trioxo-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)acetamide with MolForge

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Related Compounds

6-Amino-1-benzyl-5-(ethylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
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CID 2341173
2-[3-(1,1-Dimethyl-2-phenyl-ethyl)-2,4,8-trioxo-6-phenyl-2,3,4,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10257948
6-Amino-1-benzyl-5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2363702
2-Oxo-3-[[(methylamino)sulfonyl]amino]-6-phenyl-N-[1-(trifluoroacetyl)-2-methylpropyl]pyridine-1(2H)-acetamide
CID 1636
2-(2-Oxo-6-phenyl-3-ureido-2H-pyridin-1-yl)-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 9980554
2-((R)-3-Methyl-2,4,8-trioxo-6-phenyl-2,3,4,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl)-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10028039
2-(3-Ethylamino-2-oxo-6-phenyl-2H-pyridin-1-yl)-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10093766
2-(3-Amino-2-oxo-6-phenyl-2H-pyridin-1-yl)-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10250073
2,2,2-Trifluoro-N-{2-oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-acetamide
CID 10323328
{2-Oxo-6-phenyl-1-[(3,3,3-trifluoro-1-isopropyl-2-oxo-propylcarbamoyl)-methyl]-1,2-dihydro-pyridin-3-yl}-carbamic acid methyl ester
CID 10366641
2-(2-Oxo-6-phenyl-3-phenylacetylamino-2H-pyridin-1-yl)-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10391723

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-4-methyl-2-oxopentan-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-4-methyl-2-oxopentan-3-yl)acetamide (CID 10648323) is 2-(3-benzyl-2,4,8-trioxo-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-benzyl-2,4,8-trioxo-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-benzyl-2,4,8-trioxo-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)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-4-methyl-2-oxopentan-3-yl)acetamide?
The InChIKey is OXIVZQIMMUHSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O5/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/h3-9,12,16H,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-4-methyl-2-oxopentan-3-yl)acetamide?
2-(3-benzyl-2,4,8-trioxo-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 1.17, 7 rotatable bonds, 2 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-4-methyl-2-oxopentan-3-yl)acetamide is sourced from PubChem (CID 10648323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).