2-[[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C24H26F3N5O4S — CID 156591508

IUPAC2-[[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(C2NC(SCC(=O)Nc3cccc(C(F)(F)F)c3)C3C(=O)N(C)C(=O)N(C)C3N2)cc1
InChIInChI=1S/C24H26F3N5O4S/c1-31-20-18(22(34)32(2)23(31)35)21(30-19(29-20)13-7-9-16(36-3)10-8-13)37-12-17(33)28-15-6-4-5-14(11-15)24(25,26)27/h4-11,18-21,29-30H,12H2,1-3H3,(H,28,33)
InChIKeyINJNRGGAYUJVMD-UHFFFAOYSA-N
MW537.56 g/mol
LogP3.07
Rot. Bonds6

About 2-[[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 156591508) has the molecular formula C24H26F3N5O4S and a molecular weight of 537.56 g/mol. Its IUPAC name is 2-[[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID156591508
Molecular FormulaC24H26F3N5O4S
Molecular Weight537.56 g/mol
Exact Mass537.17
IUPAC Name2-[[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCOc1ccc(C2NC(SCC(=O)Nc3cccc(C(F)(F)F)c3)C3C(=O)N(C)C(=O)N(C)C3N2)cc1
InChIInChI=1S/C24H26F3N5O4S/c1-31-20-18(22(34)32(2)23(31)35)21(30-19(29-20)13-7-9-16(36-3)10-8-13)37-12-17(33)28-15-6-4-5-14(11-15)24(25,26)27/h4-11,18-21,29-30H,12H2,1-3H3,(H,28,33)
InChIKeyINJNRGGAYUJVMD-UHFFFAOYSA-N
XLogP3.07
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-methoxyphenyl)-2-[[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 73329287
2-[[1,3-dimethyl-7-(4-nitrophenyl)-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 73329311
N-(4-ethylphenyl)-2-[[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]acetamide
CID 73451036
4-[[2-[(1,3-dimethyl-2,4-dioxo-7-phenyl-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl)sulfanyl]acetyl]amino]benzamide
CID 73450985
1,3-dimethyl-7-(4-nitrophenyl)-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidine-2,4-dione
CID 156589838
2-[1-(4-methoxyphenyl)-6-oxopyridazin-3-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 46383830
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2213863
2-(4-methoxyphenyl)sulfonyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1488181
2-(4-methoxyphenyl)-N-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]acetamide
CID 112999418
N-[(4-methoxyphenyl)methyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 2281299
2-[(4-methoxyphenyl)methyl-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 8761296
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]acetamide
CID 9043709

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 156591508) is 2-[[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is COc1ccc(C2NC(SCC(=O)Nc3cccc(C(F)(F)F)c3)C3C(=O)N(C)C(=O)N(C)C3N2)cc1.
What is the InChIKey of 2-[[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is INJNRGGAYUJVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O4S/c1-31-20-18(22(34)32(2)23(31)35)21(30-19(29-20)13-7-9-16(36-3)10-8-13)37-12-17(33)28-15-6-4-5-14(11-15)24(25,26)27/h4-11,18-21,29-30H,12H2,1-3H3,(H,28,33).
What are the key properties of 2-[[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 537.56 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxo-4a,5,6,7,8,8a-hexahydropyrimido[4,5-d]pyrimidin-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 156591508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).