1-(2-hydroxyethyl)-1-methyl-3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]urea

C26H30N4O4S — CID 22257997

About 1-(2-hydroxyethyl)-1-methyl-3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]urea

1-(2-hydroxyethyl)-1-methyl-3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]urea (PubChem CID 22257997) has the molecular formula C26H30N4O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-1-methyl-3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]urea.

Molecular Properties

• Compound Name: 1-(2-hydroxyethyl)-1-methyl-3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]urea
• PubChem CID: 22257997
• Molecular Formula: C26H30N4O4S
• Molecular Weight: 494.62 g/mol
• Exact Mass: 494.20
• IUPAC Name: 1-(2-hydroxyethyl)-1-methyl-3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]urea
• SMILES: CC(C)Cn1c(=O)n(C)c(=O)c2c(NC(=O)N(C)CCO)c(Cc3cccc4ccccc34)sc21
• InChI: InChI=1S/C26H30N4O4S/c1-16(2)15-30-24-21(23(32)29(4)26(30)34)22(27-25(33)28(3)12-13-31)20(35-24)14-18-10-7-9-17-8-5-6-11-19(17)18/h5-11,16,31H,12-15H2,1-4H3,(H,27,33)
• InChIKey: FXGCGKOTUUOMOC-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 96.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.62
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-1-methyl-3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]urea?

The IUPAC name of 1-(2-hydroxyethyl)-1-methyl-3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]urea (CID 22257997) is 1-(2-hydroxyethyl)-1-methyl-3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]urea.

What is the SMILES notation for 1-(2-hydroxyethyl)-1-methyl-3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]urea?

The canonical SMILES for 1-(2-hydroxyethyl)-1-methyl-3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]urea is CC(C)Cn1c(=O)n(C)c(=O)c2c(NC(=O)N(C)CCO)c(Cc3cccc4ccccc34)sc21.

What is the InChIKey of 1-(2-hydroxyethyl)-1-methyl-3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]urea?

The InChIKey is FXGCGKOTUUOMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4S/c1-16(2)15-30-24-21(23(32)29(4)26(30)34)22(27-25(33)28(3)12-13-31)20(35-24)14-18-10-7-9-17-8-5-6-11-19(17)18/h5-11,16,31H,12-15H2,1-4H3,(H,27,33).

What are the key properties of 1-(2-hydroxyethyl)-1-methyl-3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]urea?

1-(2-hydroxyethyl)-1-methyl-3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]urea has a molecular weight of 494.62 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-hydroxyethyl)-1-methyl-3-[3-methyl-1-(2-methylpropyl)-6-(naphthalen-1-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidin-5-yl]urea is sourced from PubChem (CID 22257997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).