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

C24H24N4O4S — CID 40864261

IUPAC7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2nc(SCc3ccc(C)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC
InChIInChI=1S/C24H24N4O4S/c1-14-6-8-15(9-7-14)13-33-22-19-21(27(2)24(30)28(3)23(19)29)25-20(26-22)16-10-11-17(31-4)18(12-16)32-5/h6-12H,13H2,1-5H3
InChIKeyZJTAJLJMFKQNOD-UHFFFAOYSA-N
MW464.55 g/mol
LogP3.31
Rot. Bonds6

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

7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 40864261) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID40864261
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2nc(SCc3ccc(C)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC
InChIInChI=1S/C24H24N4O4S/c1-14-6-8-15(9-7-14)13-33-22-19-21(27(2)24(30)28(3)23(19)29)25-20(26-22)16-10-11-17(31-4)18(12-16)32-5/h6-12H,13H2,1-5H3
InChIKeyZJTAJLJMFKQNOD-UHFFFAOYSA-N
XLogP3.31
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N-(4-methylphenyl)acetamide
CID 40864130
7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-methylsulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 7199611
methyl 5-[[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylmethyl]furan-2-carboxylate
CID 40864272
N-tert-butyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40864047
N-benzyl-2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetamide
CID 40864191
ethyl 2-[[2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetyl]amino]acetate
CID 40864187
5-[(3-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 40998191
5-[(4-bromophenyl)methylsulfanyl]-7-(4-fluorophenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 15996878
7-(4-methoxyphenyl)-1,3-dimethyl-5-(pyridin-3-ylmethylsulfanyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 15993375
5-(2-hydroxyethylsulfanyl)-1,3-dimethyl-7-(4-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 7199561
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
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 7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione (CID 40864261) is 7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione is COc1ccc(-c2nc(SCc3ccc(C)cc3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is ZJTAJLJMFKQNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-14-6-8-15(9-7-14)13-33-22-19-21(27(2)24(30)28(3)23(19)29)25-20(26-22)16-10-11-17(31-4)18(12-16)32-5/h6-12H,13H2,1-5H3.
What are the key properties of 7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione?
7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 464.55 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-1,3-dimethyl-5-[(4-methylphenyl)methylsulfanyl]pyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 40864261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).