6-amino-5-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(1,3-benzodioxol-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione

C20H22N6O6 — CID 25148573

About 6-amino-5-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(1,3-benzodioxol-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(1,3-benzodioxol-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 25148573) has the molecular formula C20H22N6O6 and a molecular weight of 442.43 g/mol. Its IUPAC name is 6-amino-5-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(1,3-benzodioxol-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-5-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(1,3-benzodioxol-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 25148573
• Molecular Formula: C20H22N6O6
• Molecular Weight: 442.43 g/mol
• Exact Mass: 442.16
• IUPAC Name: 6-amino-5-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(1,3-benzodioxol-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
• SMILES: Cn1c(N)c(C(c2ccc3c(c2)OCO3)c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O
• InChI: InChI=1S/C20H22N6O6/c1-23-15(21)13(17(27)25(3)19(23)29)12(9-5-6-10-11(7-9)32-8-31-10)14-16(22)24(2)20(30)26(4)18(14)28/h5-7,12H,8,21-22H2,1-4H3
• InChIKey: HJCLOSXWZVHQAH-UHFFFAOYSA-N
• XLogP: -1.45
• TPSA: 158.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.43
LogP ≤ 5	-1.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(1,3-benzodioxol-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione?

The IUPAC name of 6-amino-5-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(1,3-benzodioxol-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 25148573) is 6-amino-5-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(1,3-benzodioxol-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-5-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(1,3-benzodioxol-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione?

The canonical SMILES for 6-amino-5-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(1,3-benzodioxol-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(N)c(C(c2ccc3c(c2)OCO3)c2c(N)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O.

What is the InChIKey of 6-amino-5-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(1,3-benzodioxol-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione?

The InChIKey is HJCLOSXWZVHQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O6/c1-23-15(21)13(17(27)25(3)19(23)29)12(9-5-6-10-11(7-9)32-8-31-10)14-16(22)24(2)20(30)26(4)18(14)28/h5-7,12H,8,21-22H2,1-4H3.

What are the key properties of 6-amino-5-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(1,3-benzodioxol-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione?

6-amino-5-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(1,3-benzodioxol-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 442.43 g/mol, XLogP of -1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-5-[(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-(1,3-benzodioxol-5-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 25148573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).