1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-propan-2-ylurea

C21H31N5O4 — CID 54641759

About 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-propan-2-ylurea

1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-propan-2-ylurea (PubChem CID 54641759) has the molecular formula C21H31N5O4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-propan-2-ylurea.

Molecular Properties

• Compound Name: 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-propan-2-ylurea
• PubChem CID: 54641759
• Molecular Formula: C21H31N5O4
• Molecular Weight: 417.51 g/mol
• Exact Mass: 417.24
• IUPAC Name: 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-propan-2-ylurea
• SMILES: COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)NC(C)C)[C@H](CO)O2)nn1
• InChI: InChI=1S/C21H31N5O4/c1-14(2)22-21(28)23-17-9-8-15(30-20(17)13-27)10-11-26-12-18(24-25-26)16-6-4-5-7-19(16)29-3/h4-7,12,14-15,17,20,27H,8-11,13H2,1-3H3,(H2,22,23,28)/t15-,17+,20-/m0/s1
• InChIKey: PTEVMKFOXFJBHU-VPWXQRGCSA-N
• XLogP: 1.96
• TPSA: 110.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.51
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-propan-2-ylurea?

The IUPAC name of 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-propan-2-ylurea (CID 54641759) is 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-propan-2-ylurea.

What is the SMILES notation for 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-propan-2-ylurea?

The canonical SMILES for 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-propan-2-ylurea is COc1ccccc1-c1cn(CC[C@@H]2CC[C@@H](NC(=O)NC(C)C)[C@H](CO)O2)nn1.

What is the InChIKey of 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-propan-2-ylurea?

The InChIKey is PTEVMKFOXFJBHU-VPWXQRGCSA-N. The full InChI is InChI=1S/C21H31N5O4/c1-14(2)22-21(28)23-17-9-8-15(30-20(17)13-27)10-11-26-12-18(24-25-26)16-6-4-5-7-19(16)29-3/h4-7,12,14-15,17,20,27H,8-11,13H2,1-3H3,(H2,22,23,28)/t15-,17+,20-/m0/s1.

What are the key properties of 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-propan-2-ylurea?

1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-propan-2-ylurea has a molecular weight of 417.51 g/mol, XLogP of 1.96, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-propan-2-ylurea is sourced from PubChem (CID 54641759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).