5-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one

C20H20N4O4 — CID 97134913

About 5-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one

5-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one (PubChem CID 97134913) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is 5-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one
• PubChem CID: 97134913
• Molecular Formula: C20H20N4O4
• Molecular Weight: 380.40 g/mol
• Exact Mass: 380.15
• IUPAC Name: 5-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one
• SMILES: Cc1cc([C@@H]2CCCN2C(=O)c2cnc(COc3ccccc3)[nH]c2=O)on1
• InChI: InChI=1S/C20H20N4O4/c1-13-10-17(28-23-13)16-8-5-9-24(16)20(26)15-11-21-18(22-19(15)25)12-27-14-6-3-2-4-7-14/h2-4,6-7,10-11,16H,5,8-9,12H2,1H3,(H,21,22,25)/t16-/m0/s1
• InChIKey: FTMMYOCRRUKQOK-INIZCTEOSA-N
• XLogP: 2.62
• TPSA: 101.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.40
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one?

The IUPAC name of 5-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one (CID 97134913) is 5-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one.

What is the SMILES notation for 5-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one?

The canonical SMILES for 5-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one is Cc1cc([C@@H]2CCCN2C(=O)c2cnc(COc3ccccc3)[nH]c2=O)on1.

What is the InChIKey of 5-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one?

The InChIKey is FTMMYOCRRUKQOK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-13-10-17(28-23-13)16-8-5-9-24(16)20(26)15-11-21-18(22-19(15)25)12-27-14-6-3-2-4-7-14/h2-4,6-7,10-11,16H,5,8-9,12H2,1H3,(H,21,22,25)/t16-/m0/s1.

What are the key properties of 5-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one?

5-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 380.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 97134913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).