N-(2,4-dimethoxyphenyl)-2-[(7-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide

C20H24N5O5S+ — CID 73450436

About N-(2,4-dimethoxyphenyl)-2-[(7-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide

N-(2,4-dimethoxyphenyl)-2-[(7-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide (PubChem CID 73450436) has the molecular formula C20H24N5O5S+ and a molecular weight of 446.51 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-2-[(7-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dimethoxyphenyl)-2-[(7-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide
• PubChem CID: 73450436
• Molecular Formula: C20H24N5O5S+
• Molecular Weight: 446.51 g/mol
• Exact Mass: 446.15
• IUPAC Name: N-(2,4-dimethoxyphenyl)-2-[(7-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide
• SMILES: CCC1=NC2=[N+](C)C(=O)N(C)C(=O)C2C(SCC(=O)Nc2ccc(OC)cc2OC)=N1
• InChI: InChI=1S/C20H23N5O5S/c1-6-14-22-17-16(19(27)25(3)20(28)24(17)2)18(23-14)31-10-15(26)21-12-8-7-11(29-4)9-13(12)30-5/h7-9,16H,6,10H2,1-5H3/p+1
• InChIKey: BEGRYPOGJUOIBE-UHFFFAOYSA-O
• XLogP: 1.85
• TPSA: 112.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.51
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-2-[(7-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide?

The IUPAC name of N-(2,4-dimethoxyphenyl)-2-[(7-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide (CID 73450436) is N-(2,4-dimethoxyphenyl)-2-[(7-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide.

What is the SMILES notation for N-(2,4-dimethoxyphenyl)-2-[(7-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide?

The canonical SMILES for N-(2,4-dimethoxyphenyl)-2-[(7-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide is CCC1=NC2=[N+](C)C(=O)N(C)C(=O)C2C(SCC(=O)Nc2ccc(OC)cc2OC)=N1.

What is the InChIKey of N-(2,4-dimethoxyphenyl)-2-[(7-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide?

The InChIKey is BEGRYPOGJUOIBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N5O5S/c1-6-14-22-17-16(19(27)25(3)20(28)24(17)2)18(23-14)31-10-15(26)21-12-8-7-11(29-4)9-13(12)30-5/h7-9,16H,6,10H2,1-5H3/p+1.

What are the key properties of N-(2,4-dimethoxyphenyl)-2-[(7-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide?

N-(2,4-dimethoxyphenyl)-2-[(7-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide has a molecular weight of 446.51 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethoxyphenyl)-2-[(7-ethyl-1,3-dimethyl-2,4-dioxo-4aH-pyrimido[4,5-d]pyrimidin-1-ium-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 73450436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).