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

C23H19F2N5O4S — CID 16814142

IUPACN-(2,4-difluorophenyl)-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCOc1ccc(-c2nc(SCC(=O)Nc3ccc(F)cc3F)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C23H19F2N5O4S/c1-29-20-18(22(32)30(2)23(29)33)21(28-19(27-20)12-4-7-14(34-3)8-5-12)35-11-17(31)26-16-9-6-13(24)10-15(16)25/h4-10H,11H2,1-3H3,(H,26,31)
InChIKeyTYJUFTWMCLAUQF-UHFFFAOYSA-N
MW499.50 g/mol
LogP2.71
Rot. Bonds6

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

N-(2,4-difluorophenyl)-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (PubChem CID 16814142) has the molecular formula C23H19F2N5O4S and a molecular weight of 499.50 g/mol. Its IUPAC name is N-(2,4-difluorophenyl)-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,4-difluorophenyl)-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
PubChem CID16814142
Molecular FormulaC23H19F2N5O4S
Molecular Weight499.50 g/mol
Exact Mass499.11
IUPAC NameN-(2,4-difluorophenyl)-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
SMILESCOc1ccc(-c2nc(SCC(=O)Nc3ccc(F)cc3F)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C23H19F2N5O4S/c1-29-20-18(22(32)30(2)23(29)33)21(28-19(27-20)12-4-7-14(34-3)8-5-12)35-11-17(31)26-16-9-6-13(24)10-15(16)25/h4-10H,11H2,1-3H3,(H,26,31)
InChIKeyTYJUFTWMCLAUQF-UHFFFAOYSA-N
XLogP2.71
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2-fluorophenyl)-2-[7-(4-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 4682265
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-[(4-fluorophenyl)methyl]-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 15993651
N-(2,4-dimethoxyphenyl)-2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40864589
2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 40998171
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
2-(7-cyclohexyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2,4-difluorophenyl)acetamide
CID 40859918
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
2-[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 18561741
N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 6619681
2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 40864130
N-(3,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 18553683

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluorophenyl)-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The IUPAC name of N-(2,4-difluorophenyl)-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide (CID 16814142) is N-(2,4-difluorophenyl)-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,4-difluorophenyl)-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The canonical SMILES for N-(2,4-difluorophenyl)-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is COc1ccc(-c2nc(SCC(=O)Nc3ccc(F)cc3F)c3c(=O)n(C)c(=O)n(C)c3n2)cc1.
What is the InChIKey of N-(2,4-difluorophenyl)-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
The InChIKey is TYJUFTWMCLAUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N5O4S/c1-29-20-18(22(32)30(2)23(29)33)21(28-19(27-20)12-4-7-14(34-3)8-5-12)35-11-17(31)26-16-9-6-13(24)10-15(16)25/h4-10H,11H2,1-3H3,(H,26,31).
What are the key properties of N-(2,4-difluorophenyl)-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide?
N-(2,4-difluorophenyl)-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide has a molecular weight of 499.50 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-difluorophenyl)-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide is sourced from PubChem (CID 16814142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).