5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione

C21H25N4O4S+ — CID 73450946

About 5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione

5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione (PubChem CID 73450946) has the molecular formula C21H25N4O4S+ and a molecular weight of 429.52 g/mol. Its IUPAC name is 5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione
• PubChem CID: 73450946
• Molecular Formula: C21H25N4O4S+
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.16
• IUPAC Name: 5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione
• SMILES: COc1ccc(C(=O)CSC2=NC(CC(C)C)=NC3=[N+](C)C(=O)N(C)C(=O)C23)cc1
• InChI: InChI=1S/C21H25N4O4S/c1-12(2)10-16-22-18-17(20(27)25(4)21(28)24(18)3)19(23-16)30-11-15(26)13-6-8-14(29-5)9-7-13/h6-9,12,17H,10-11H2,1-5H3/q+1
• InChIKey: SXVHNHFDJPJTKX-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 91.41 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione?

The IUPAC name of 5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione (CID 73450946) is 5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione.

What is the SMILES notation for 5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione?

The canonical SMILES for 5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione is COc1ccc(C(=O)CSC2=NC(CC(C)C)=NC3=[N+](C)C(=O)N(C)C(=O)C23)cc1.

What is the InChIKey of 5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione?

The InChIKey is SXVHNHFDJPJTKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N4O4S/c1-12(2)10-16-22-18-17(20(27)25(4)21(28)24(18)3)19(23-16)30-11-15(26)13-6-8-14(29-5)9-7-13/h6-9,12,17H,10-11H2,1-5H3/q+1.

What are the key properties of 5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione?

5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione has a molecular weight of 429.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-(2-methylpropyl)-4aH-pyrimido[4,5-d]pyrimidin-1-ium-2,4-dione is sourced from PubChem (CID 73450946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).