5-(2-methoxyethylsulfanyl)-7-(2-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

C18H20N4O4S — CID 7199596

IUPAC5-(2-methoxyethylsulfanyl)-7-(2-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOCCSc1nc(-c2ccccc2OC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H20N4O4S/c1-21-15-13(17(23)22(2)18(21)24)16(27-10-9-25-3)20-14(19-15)11-7-5-6-8-12(11)26-4/h5-8H,9-10H2,1-4H3
InChIKeyKLCVIDGZDYOXGM-UHFFFAOYSA-N
MW388.45 g/mol
LogP1.44
Rot. Bonds6

About 5-(2-methoxyethylsulfanyl)-7-(2-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione

5-(2-methoxyethylsulfanyl)-7-(2-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 7199596) has the molecular formula C18H20N4O4S and a molecular weight of 388.45 g/mol. Its IUPAC name is 5-(2-methoxyethylsulfanyl)-7-(2-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-(2-methoxyethylsulfanyl)-7-(2-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID7199596
Molecular FormulaC18H20N4O4S
Molecular Weight388.45 g/mol
Exact Mass388.12
IUPAC Name5-(2-methoxyethylsulfanyl)-7-(2-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOCCSc1nc(-c2ccccc2OC)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H20N4O4S/c1-21-15-13(17(23)22(2)18(21)24)16(27-10-9-25-3)20-14(19-15)11-7-5-6-8-12(11)26-4/h5-8H,9-10H2,1-4H3
InChIKeyKLCVIDGZDYOXGM-UHFFFAOYSA-N
XLogP1.44
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethylsulfanyl)-7-(2-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-(2-methoxyethylsulfanyl)-7-(2-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 7199596) is 5-(2-methoxyethylsulfanyl)-7-(2-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-(2-methoxyethylsulfanyl)-7-(2-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-(2-methoxyethylsulfanyl)-7-(2-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is COCCSc1nc(-c2ccccc2OC)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 5-(2-methoxyethylsulfanyl)-7-(2-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is KLCVIDGZDYOXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S/c1-21-15-13(17(23)22(2)18(21)24)16(27-10-9-25-3)20-14(19-15)11-7-5-6-8-12(11)26-4/h5-8H,9-10H2,1-4H3.
What are the key properties of 5-(2-methoxyethylsulfanyl)-7-(2-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
5-(2-methoxyethylsulfanyl)-7-(2-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 388.45 g/mol, XLogP of 1.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethylsulfanyl)-7-(2-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 7199596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).