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

C22H19ClN4O3S — CID 40998191

IUPAC5-[(3-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2nc(SCc3cccc(Cl)c3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C22H19ClN4O3S/c1-26-19-17(21(28)27(2)22(26)29)20(31-12-13-5-4-6-15(23)11-13)25-18(24-19)14-7-9-16(30-3)10-8-14/h4-11H,12H2,1-3H3
InChIKeyHEDXGUUXQGRGTI-UHFFFAOYSA-N
MW454.94 g/mol
LogP3.65
Rot. Bonds5

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

5-[(3-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (PubChem CID 40998191) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
PubChem CID40998191
Molecular FormulaC22H19ClN4O3S
Molecular Weight454.94 g/mol
Exact Mass454.09
IUPAC Name5-[(3-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
SMILESCOc1ccc(-c2nc(SCc3cccc(Cl)c3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C22H19ClN4O3S/c1-26-19-17(21(28)27(2)22(26)29)20(31-12-13-5-4-6-15(23)11-13)25-18(24-19)14-7-9-16(30-3)10-8-14/h4-11H,12H2,1-3H3
InChIKeyHEDXGUUXQGRGTI-UHFFFAOYSA-N
XLogP3.65
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(3-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione (CID 40998191) is 5-[(3-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(3-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is COc1ccc(-c2nc(SCc3cccc(Cl)c3)c3c(=O)n(C)c(=O)n(C)c3n2)cc1.
What is the InChIKey of 5-[(3-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
The InChIKey is HEDXGUUXQGRGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-26-19-17(21(28)27(2)22(26)29)20(31-12-13-5-4-6-15(23)11-13)25-18(24-19)14-7-9-16(30-3)10-8-14/h4-11H,12H2,1-3H3.
What are the key properties of 5-[(3-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione?
5-[(3-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione has a molecular weight of 454.94 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methylsulfanyl]-7-(4-methoxyphenyl)-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione is sourced from PubChem (CID 40998191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).