5-[(4-chlorophenyl)methylsulfanyl]-7-(2,2-dimethylpropyl)-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione

C20H24ClN4O2S+ — CID 78447623

About 5-[(4-chlorophenyl)methylsulfanyl]-7-(2,2-dimethylpropyl)-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione

5-[(4-chlorophenyl)methylsulfanyl]-7-(2,2-dimethylpropyl)-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione (PubChem CID 78447623) has the molecular formula C20H24ClN4O2S+ and a molecular weight of 419.96 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylsulfanyl]-7-(2,2-dimethylpropyl)-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)methylsulfanyl]-7-(2,2-dimethylpropyl)-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione
• PubChem CID: 78447623
• Molecular Formula: C20H24ClN4O2S+
• Molecular Weight: 419.96 g/mol
• Exact Mass: 419.13
• IUPAC Name: 5-[(4-chlorophenyl)methylsulfanyl]-7-(2,2-dimethylpropyl)-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione
• SMILES: CN1C(=O)C2C(SCc3ccc(Cl)cc3)=NC(CC(C)(C)C)=NC2=[N+](C)C1=O
• InChI: InChI=1S/C20H24ClN4O2S/c1-20(2,3)10-14-22-16-15(18(26)25(5)19(27)24(16)4)17(23-14)28-11-12-6-8-13(21)9-7-12/h6-9,15H,10-11H2,1-5H3/q+1
• InChIKey: ACLADIKNXBYSAV-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 65.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.96
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-7-(2,2-dimethylpropyl)-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione?

The IUPAC name of 5-[(4-chlorophenyl)methylsulfanyl]-7-(2,2-dimethylpropyl)-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione (CID 78447623) is 5-[(4-chlorophenyl)methylsulfanyl]-7-(2,2-dimethylpropyl)-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione.

What is the SMILES notation for 5-[(4-chlorophenyl)methylsulfanyl]-7-(2,2-dimethylpropyl)-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione?

The canonical SMILES for 5-[(4-chlorophenyl)methylsulfanyl]-7-(2,2-dimethylpropyl)-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione is CN1C(=O)C2C(SCc3ccc(Cl)cc3)=NC(CC(C)(C)C)=NC2=[N+](C)C1=O.

What is the InChIKey of 5-[(4-chlorophenyl)methylsulfanyl]-7-(2,2-dimethylpropyl)-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione?

The InChIKey is ACLADIKNXBYSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN4O2S/c1-20(2,3)10-14-22-16-15(18(26)25(5)19(27)24(16)4)17(23-14)28-11-12-6-8-13(21)9-7-12/h6-9,15H,10-11H2,1-5H3/q+1.

What are the key properties of 5-[(4-chlorophenyl)methylsulfanyl]-7-(2,2-dimethylpropyl)-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione?

5-[(4-chlorophenyl)methylsulfanyl]-7-(2,2-dimethylpropyl)-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione has a molecular weight of 419.96 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)methylsulfanyl]-7-(2,2-dimethylpropyl)-1,3-dimethyl-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 78447623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).