5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C22H26N4O4S — CID 16544477

IUPAC5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(C(C)=O)cc1CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H26N4O4S/c1-12(27)13-8-9-15(30-7)14(10-13)11-31-18-16-17(23-20(24-18)22(2,3)4)25(5)21(29)26(6)19(16)28/h8-10H,11H2,1-7H3
InChIKeyXWNRCXFCBZHVEA-UHFFFAOYSA-N
MW442.54 g/mol
LogP2.83
Rot. Bonds5

About 5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 16544477) has the molecular formula C22H26N4O4S and a molecular weight of 442.54 g/mol. Its IUPAC name is 5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID16544477
Molecular FormulaC22H26N4O4S
Molecular Weight442.54 g/mol
Exact Mass442.17
IUPAC Name5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(C(C)=O)cc1CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C22H26N4O4S/c1-12(27)13-8-9-15(30-7)14(10-13)11-31-18-16-17(23-20(24-18)22(2,3)4)25(5)21(29)26(6)19(16)28/h8-10H,11H2,1-7H3
InChIKeyXWNRCXFCBZHVEA-UHFFFAOYSA-N
XLogP2.83
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 16544477) is 5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is COc1ccc(C(C)=O)cc1CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is XWNRCXFCBZHVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S/c1-12(27)13-8-9-15(30-7)14(10-13)11-31-18-16-17(23-20(24-18)22(2,3)4)25(5)21(29)26(6)19(16)28/h8-10H,11H2,1-7H3.
What are the key properties of 5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 442.54 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 16544477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).