2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide

C22H25N5O6S — CID 18561750

About 2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide

2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide (PubChem CID 18561750) has the molecular formula C22H25N5O6S and a molecular weight of 487.54 g/mol. Its IUPAC name is 2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide.

Molecular Properties

• Compound Name: 2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide
• PubChem CID: 18561750
• Molecular Formula: C22H25N5O6S
• Molecular Weight: 487.54 g/mol
• Exact Mass: 487.15
• IUPAC Name: 2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide
• SMILES: COc1ccc(-c2nc(SC(C(C)=O)C(=O)N(C)C)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC
• InChI: InChI=1S/C22H25N5O6S/c1-11(28)16(21(30)25(2)3)34-19-15-18(26(4)22(31)27(5)20(15)29)23-17(24-19)12-8-9-13(32-6)14(10-12)33-7/h8-10,16H,1-7H3
• InChIKey: LKCBWSILYLMBLR-UHFFFAOYSA-N
• XLogP: 0.85
• TPSA: 125.62 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.54
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide?

The IUPAC name of 2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide (CID 18561750) is 2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide.

What is the SMILES notation for 2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide?

The canonical SMILES for 2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide is COc1ccc(-c2nc(SC(C(C)=O)C(=O)N(C)C)c3c(=O)n(C)c(=O)n(C)c3n2)cc1OC.

What is the InChIKey of 2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide?

The InChIKey is LKCBWSILYLMBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O6S/c1-11(28)16(21(30)25(2)3)34-19-15-18(26(4)22(31)27(5)20(15)29)23-17(24-19)12-8-9-13(32-6)14(10-12)33-7/h8-10,16H,1-7H3.

What are the key properties of 2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide?

2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide has a molecular weight of 487.54 g/mol, XLogP of 0.85, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(3,4-dimethoxyphenyl)-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanyl-N,N-dimethyl-3-oxobutanamide is sourced from PubChem (CID 18561750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).