7-(4-methoxyphenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

C21H23N5O5S — CID 16800720

IUPAC7-(4-methoxyphenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2nc(SCC(=O)N3CCOCC3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C21H23N5O5S/c1-24-18-16(20(28)25(2)21(24)29)19(32-12-15(27)26-8-10-31-11-9-26)23-17(22-18)13-4-6-14(30-3)7-5-13/h4-7H,8-12H2,1-3H3
InChIKeyYQLUPSVEBQYOJA-UHFFFAOYSA-N
MW457.51 g/mol
LogP0.65
Rot. Bonds5

About 7-(4-methoxyphenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione

7-(4-methoxyphenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16800720) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is 7-(4-methoxyphenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(4-methoxyphenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16800720
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Name7-(4-methoxyphenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2nc(SCC(=O)N3CCOCC3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C21H23N5O5S/c1-24-18-16(20(28)25(2)21(24)29)19(32-12-15(27)26-8-10-31-11-9-26)23-17(22-18)13-4-6-14(30-3)7-5-13/h4-7H,8-12H2,1-3H3
InChIKeyYQLUPSVEBQYOJA-UHFFFAOYSA-N
XLogP0.65
TPSA108.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

ethyl 4-[2-(1,3-dimethyl-2,4-dioxo-7-phenylpyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]piperazine-1-carboxylate
CID 16800716
7-tert-butyl-5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16544519
N-benzyl-2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 6619681
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
2-[7-(4-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 15995888
1,3-dimethyl-7-(2-methylphenyl)-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 24982103
7-(4-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 15993375
7-(2-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16812399
1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrido[2,3-d]pyrimidine-2,4-dione
CID 7424416
5-[(3-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40998191

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyphenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(4-methoxyphenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 16800720) is 7-(4-methoxyphenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(4-methoxyphenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(4-methoxyphenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is COc1ccc(-c2nc(SCC(=O)N3CCOCC3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1.
What is the InChIKey of 7-(4-methoxyphenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is YQLUPSVEBQYOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-24-18-16(20(28)25(2)21(24)29)19(32-12-15(27)26-8-10-31-11-9-26)23-17(22-18)13-4-6-14(30-3)7-5-13/h4-7H,8-12H2,1-3H3.
What are the key properties of 7-(4-methoxyphenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione?
7-(4-methoxyphenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 457.51 g/mol, XLogP of 0.65, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyphenyl)-1,3-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16800720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).