1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methoxyphenyl)urea

C18H22N4O6 — CID 71451870

About 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methoxyphenyl)urea

1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methoxyphenyl)urea (PubChem CID 71451870) has the molecular formula C18H22N4O6 and a molecular weight of 390.40 g/mol. Its IUPAC name is 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methoxyphenyl)urea
• PubChem CID: 71451870
• Molecular Formula: C18H22N4O6
• Molecular Weight: 390.40 g/mol
• Exact Mass: 390.15
• IUPAC Name: 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)NC[C@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1
• InChI: InChI=1S/C18H22N4O6/c1-10-9-22(18(26)21-16(10)24)15-7-13(23)14(28-15)8-19-17(25)20-11-3-5-12(27-2)6-4-11/h3-6,9,13-15,23H,7-8H2,1-2H3,(H2,19,20,25)(H,21,24,26)/t13-,14+,15-/m0/s1
• InChIKey: QEDOSWQTMJNDCC-ZNMIVQPWSA-N
• XLogP: 0.32
• TPSA: 134.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.40
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methoxyphenyl)urea?

The IUPAC name of 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methoxyphenyl)urea (CID 71451870) is 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methoxyphenyl)urea.

What is the SMILES notation for 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methoxyphenyl)urea?

The canonical SMILES for 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)NC[C@H]2O[C@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)cc1.

What is the InChIKey of 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methoxyphenyl)urea?

The InChIKey is QEDOSWQTMJNDCC-ZNMIVQPWSA-N. The full InChI is InChI=1S/C18H22N4O6/c1-10-9-22(18(26)21-16(10)24)15-7-13(23)14(28-15)8-19-17(25)20-11-3-5-12(27-2)6-4-11/h3-6,9,13-15,23H,7-8H2,1-2H3,(H2,19,20,25)(H,21,24,26)/t13-,14+,15-/m0/s1.

What are the key properties of 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methoxyphenyl)urea?

1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methoxyphenyl)urea has a molecular weight of 390.40 g/mol, XLogP of 0.32, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 71451870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).