1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylethanone

C20H22N5O3S+ — CID 163768047

About 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylethanone

1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylethanone (PubChem CID 163768047) has the molecular formula C20H22N5O3S+ and a molecular weight of 412.50 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylethanone.

Molecular Properties

• Compound Name: 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylethanone
• PubChem CID: 163768047
• Molecular Formula: C20H22N5O3S+
• Molecular Weight: 412.50 g/mol
• Exact Mass: 412.14
• IUPAC Name: 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylethanone
• SMILES: Cc1cc(C(=O)CSc2nc(N)cc(N)[nH+]2)c(C)n1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N5O3S/c1-11-5-14(15(26)9-29-20-23-18(21)7-19(22)24-20)12(2)25(11)8-13-3-4-16-17(6-13)28-10-27-16/h3-7H,8-10H2,1-2H3,(H4,21,22,23,24)/p+1
• InChIKey: MEAUSMCSBSBMGH-UHFFFAOYSA-O
• XLogP: 2.23
• TPSA: 119.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.50
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylethanone?

The IUPAC name of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylethanone (CID 163768047) is 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylethanone.

What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylethanone?

The canonical SMILES for 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylethanone is Cc1cc(C(=O)CSc2nc(N)cc(N)[nH+]2)c(C)n1Cc1ccc2c(c1)OCO2.

What is the InChIKey of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylethanone?

The InChIKey is MEAUSMCSBSBMGH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21N5O3S/c1-11-5-14(15(26)9-29-20-23-18(21)7-19(22)24-20)12(2)25(11)8-13-3-4-16-17(6-13)28-10-27-16/h3-7H,8-10H2,1-2H3,(H4,21,22,23,24)/p+1.

What are the key properties of 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylethanone?

1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylethanone has a molecular weight of 412.50 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,6-diaminopyrimidin-1-ium-2-yl)sulfanylethanone is sourced from PubChem (CID 163768047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).