2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

C21H15F3N4O3S — CID 16841958

IUPAC2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F3N4O3S/c22-21(23,24)13-5-7-14(8-6-13)26-17(29)12-27-16-4-1-9-25-18(16)19(30)28(20(27)31)11-15-3-2-10-32-15/h1-10H,11-12H2,(H,26,29)
InChIKeyKMHILWQJYZKOQN-UHFFFAOYSA-N
MW460.44 g/mol
LogP3.33
Rot. Bonds5

About 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide

2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (PubChem CID 16841958) has the molecular formula C21H15F3N4O3S and a molecular weight of 460.44 g/mol. Its IUPAC name is 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
PubChem CID16841958
Molecular FormulaC21H15F3N4O3S
Molecular Weight460.44 g/mol
Exact Mass460.08
IUPAC Name2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F3N4O3S/c22-21(23,24)13-5-7-14(8-6-13)26-17(29)12-27-16-4-1-9-25-18(16)19(30)28(20(27)31)11-15-3-2-10-32-15/h1-10H,11-12H2,(H,26,29)
InChIKeyKMHILWQJYZKOQN-UHFFFAOYSA-N
XLogP3.33
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-butylphenyl)-2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16841925
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16952025
2-[3-[(4-methylphenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 41240407
2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 27505531
4-[[2-[3-[(4-fluorophenyl)methyl]-2,4-dioxopyrido[3,2-d]pyrimidin-1-yl]acetyl]amino]benzamide
CID 27555504
1-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
CID 16842022
1-[(3-fluorophenyl)methyl]-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidine-2,4-dione
CID 16841979
N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16952012
N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(pyridin-4-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16951989
2-[2,4-dioxo-3-(2-phenylethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-(4-methylphenyl)acetamide
CID 27505529
N-(4-bromo-3-methylphenyl)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16951760
N-(3-chloro-4-methylphenyl)-2-[2,4-dioxo-3-(pyridin-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]acetamide
CID 16951783

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide (CID 16841958) is 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is O=C(Cn1c(=O)n(Cc2cccs2)c(=O)c2ncccc21)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is KMHILWQJYZKOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O3S/c22-21(23,24)13-5-7-14(8-6-13)26-17(29)12-27-16-4-1-9-25-18(16)19(30)28(20(27)31)11-15-3-2-10-32-15/h1-10H,11-12H2,(H,26,29).
What are the key properties of 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide?
2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 460.44 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-3-(thiophen-2-ylmethyl)pyrido[3,2-d]pyrimidin-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 16841958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).