N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

C24H23N5O4S — CID 6619681

IUPACN-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCOc1ccc(-c2nc(SCC(=O)NCc3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C24H23N5O4S/c1-28-21-19(23(31)29(2)24(28)32)22(27-20(26-21)16-9-11-17(33-3)12-10-16)34-14-18(30)25-13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H,25,30)
InChIKeyMJOZIFZMIWNKKX-UHFFFAOYSA-N
MW477.55 g/mol
LogP2.11
Rot. Bonds7

About N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide

N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 6619681) has the molecular formula C24H23N5O4S and a molecular weight of 477.55 g/mol. Its IUPAC name is N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID6619681
Molecular FormulaC24H23N5O4S
Molecular Weight477.55 g/mol
Exact Mass477.15
IUPAC NameN-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCOc1ccc(-c2nc(SCC(=O)NCc3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C24H23N5O4S/c1-28-21-19(23(31)29(2)24(28)32)22(27-20(26-21)16-9-11-17(33-3)12-10-16)34-14-18(30)25-13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H,25,30)
InChIKeyMJOZIFZMIWNKKX-UHFFFAOYSA-N
XLogP2.11
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.55
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 15993651
N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40864191
2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 40998171
2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 18561706
2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 15995888
N-benzyl-2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 15995415
2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 3421610
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-(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-difluorophenyl)-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 16814142
N-(3,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 18553683
7-(4-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 15993375

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (CID 6619681) is N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is COc1ccc(-c2nc(SCC(=O)NCc3ccccc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1.
What is the InChIKey of N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is MJOZIFZMIWNKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4S/c1-28-21-19(23(31)29(2)24(28)32)22(27-20(26-21)16-9-11-17(33-3)12-10-16)34-14-18(30)25-13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3,(H,25,30).
What are the key properties of N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 477.55 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 6619681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).