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

C18H19N5O4S — CID 7475877

IUPAC2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1nc(-c2ccccc2OC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H19N5O4S/c1-19-12(24)9-28-16-13-15(22(2)18(26)23(3)17(13)25)20-14(21-16)10-7-5-6-8-11(10)27-4/h5-8H,9H2,1-4H3,(H,19,24)
InChIKeyVJQYFBHDJNGAGQ-UHFFFAOYSA-N
MW401.45 g/mol
LogP0.54
Rot. Bonds5

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

2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methylacetamide (PubChem CID 7475877) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methylacetamide.

Molecular Properties

Compound Name2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methylacetamide
PubChem CID7475877
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methylacetamide
SMILESCNC(=O)CSc1nc(-c2ccccc2OC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H19N5O4S/c1-19-12(24)9-28-16-13-15(22(2)18(26)23(3)17(13)25)20-14(21-16)10-7-5-6-8-11(10)27-4/h5-8H,9H2,1-4H3,(H,19,24)
InChIKeyVJQYFBHDJNGAGQ-UHFFFAOYSA-N
XLogP0.54
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-(2-methoxyethylsulfanyl)-7-(2-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7199596
N-(2,4-dimethoxyphenyl)-2-[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40864589
7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-2-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561737
7-(2-methoxyphenyl)-1,3-dimethyl-5-[(E)-3-phenylprop-2-enyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 18561728
7-(2-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16832487
N-(2-methoxyphenyl)-2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 4231131
2-(1,3-dimethyl-2,4-dioxo-7-thiophen-2-ylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 3630646
N-(3,4-dimethoxyphenyl)-2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetamide
CID 18553683
2-[1,3-dimethyl-7-(2-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-propylacetamide
CID 7475859
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-2,4-dioxo-7-propylpyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-(2-methoxyphenyl)acetamide
CID 5310094

Frequently Asked Questions

What is the IUPAC name of 2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methylacetamide?
The IUPAC name of 2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methylacetamide (CID 7475877) is 2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methylacetamide.
What is the SMILES notation for 2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methylacetamide?
The canonical SMILES for 2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methylacetamide is CNC(=O)CSc1nc(-c2ccccc2OC)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methylacetamide?
The InChIKey is VJQYFBHDJNGAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-19-12(24)9-28-16-13-15(22(2)18(26)23(3)17(13)25)20-14(21-16)10-7-5-6-8-11(10)27-4/h5-8H,9H2,1-4H3,(H,19,24).
What are the key properties of 2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methylacetamide?
2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methylacetamide has a molecular weight of 401.45 g/mol, XLogP of 0.54, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methylacetamide is sourced from PubChem (CID 7475877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).