5-(2,4-dioxopentan-3-ylsulfanyl)-1,3-dimethyl-7-(3-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione

C20H20N4O4S — CID 16815656

IUPAC5-(2,4-dioxopentan-3-ylsulfanyl)-1,3-dimethyl-7-(3-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(=O)C(Sc1nc(-c2cccc(C)c2)nc2c1c(=O)n(C)c(=O)n2C)C(C)=O
InChIInChI=1S/C20H20N4O4S/c1-10-7-6-8-13(9-10)16-21-17-14(19(27)24(5)20(28)23(17)4)18(22-16)29-15(11(2)25)12(3)26/h6-9,15H,1-5H3
InChIKeyDPJKEXYWHLVPHZ-UHFFFAOYSA-N
MW412.47 g/mol
LogP1.64
Rot. Bonds5

About 5-(2,4-dioxopentan-3-ylsulfanyl)-1,3-dimethyl-7-(3-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione

5-(2,4-dioxopentan-3-ylsulfanyl)-1,3-dimethyl-7-(3-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16815656) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 5-(2,4-dioxopentan-3-ylsulfanyl)-1,3-dimethyl-7-(3-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2,4-dioxopentan-3-ylsulfanyl)-1,3-dimethyl-7-(3-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16815656
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name5-(2,4-dioxopentan-3-ylsulfanyl)-1,3-dimethyl-7-(3-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCC(=O)C(Sc1nc(-c2cccc(C)c2)nc2c1c(=O)n(C)c(=O)n2C)C(C)=O
InChIInChI=1S/C20H20N4O4S/c1-10-7-6-8-13(9-10)16-21-17-14(19(27)24(5)20(28)23(17)4)18(22-16)29-15(11(2)25)12(3)26/h6-9,15H,1-5H3
InChIKeyDPJKEXYWHLVPHZ-UHFFFAOYSA-N
XLogP1.64
TPSA103.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[7-(3-chlorophenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide
CID 18561720
2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide
CID 18561750
5-ethylsulfanyl-1,3-dimethyl-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7110414
5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7199561
7-(3-fluorophenyl)-1,3-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40864702
2-[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 18561741
5-(2-methoxyethylsulfanyl)-7-(3-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7199606
2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 18561706
7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-methylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7199611
2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dimethyl-3-oxobutanamide
CID 22581532
(2R)-2-(7-cyclopentyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N,N-dimethyl-3-oxobutanamide
CID 7205127
2-[7-(3-methoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 18561739

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dioxopentan-3-ylsulfanyl)-1,3-dimethyl-7-(3-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(2,4-dioxopentan-3-ylsulfanyl)-1,3-dimethyl-7-(3-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione (CID 16815656) is 5-(2,4-dioxopentan-3-ylsulfanyl)-1,3-dimethyl-7-(3-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2,4-dioxopentan-3-ylsulfanyl)-1,3-dimethyl-7-(3-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(2,4-dioxopentan-3-ylsulfanyl)-1,3-dimethyl-7-(3-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione is CC(=O)C(Sc1nc(-c2cccc(C)c2)nc2c1c(=O)n(C)c(=O)n2C)C(C)=O.
What is the InChIKey of 5-(2,4-dioxopentan-3-ylsulfanyl)-1,3-dimethyl-7-(3-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is DPJKEXYWHLVPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-10-7-6-8-13(9-10)16-21-17-14(19(27)24(5)20(28)23(17)4)18(22-16)29-15(11(2)25)12(3)26/h6-9,15H,1-5H3.
What are the key properties of 5-(2,4-dioxopentan-3-ylsulfanyl)-1,3-dimethyl-7-(3-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione?
5-(2,4-dioxopentan-3-ylsulfanyl)-1,3-dimethyl-7-(3-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 412.47 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dioxopentan-3-ylsulfanyl)-1,3-dimethyl-7-(3-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16815656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).