2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

C24H20F3N5O4S — CID 15995888

IUPAC2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)Nc3ccccc3C(F)(F)F)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C24H20F3N5O4S/c1-31-20-18(22(34)32(2)23(31)35)21(30-19(29-20)13-8-10-14(36-3)11-9-13)37-12-17(33)28-16-7-5-4-6-15(16)24(25,26)27/h4-11H,12H2,1-3H3,(H,28,33)
InChIKeyIEZDNSQBUHIMPC-UHFFFAOYSA-N
MW531.52 g/mol
LogP3.45
Rot. Bonds6

About 2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide

2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 15995888) has the molecular formula C24H20F3N5O4S and a molecular weight of 531.52 g/mol. Its IUPAC name is 2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID15995888
Molecular FormulaC24H20F3N5O4S
Molecular Weight531.52 g/mol
Exact Mass531.12
IUPAC Name2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(-c2nc(SCC(=O)Nc3ccccc3C(F)(F)F)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C24H20F3N5O4S/c1-31-20-18(22(34)32(2)23(31)35)21(30-19(29-20)13-8-10-14(36-3)11-9-13)37-12-17(33)28-16-7-5-4-6-15(16)24(25,26)27/h4-11H,12H2,1-3H3,(H,28,33)
InChIKeyIEZDNSQBUHIMPC-UHFFFAOYSA-N
XLogP3.45
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 40998171
N-(2,4-difluorophenyl)-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 16814142
N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 6619681
N-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 4682265
2-[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 18561741
2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 16814151
N-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 15993651
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 16814152
N-(2,4-dimethoxyphenyl)-2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40864589
N-(3,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 18553683
2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 18554694
2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 16800738

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide (CID 15995888) is 2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is COc1ccc(-c2nc(SCC(=O)Nc3ccccc3C(F)(F)F)c3c(=O)n(C)c(=O)n(C)c3n2)cc1.
What is the InChIKey of 2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is IEZDNSQBUHIMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N5O4S/c1-31-20-18(22(34)32(2)23(31)35)21(30-19(29-20)13-8-10-14(36-3)11-9-13)37-12-17(33)28-16-7-5-4-6-15(16)24(25,26)27/h4-11H,12H2,1-3H3,(H,28,33).
What are the key properties of 2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide?
2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 531.52 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 15995888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).