[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate

C21H25N5O4 — CID 135817620

About [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate (PubChem CID 135817620) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate.

Molecular Properties

• Compound Name: [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
• PubChem CID: 135817620
• Molecular Formula: C21H25N5O4
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.19
• IUPAC Name: [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate
• SMILES: Cc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)CCCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C21H25N5O4/c1-12-19(13(2)26(4)25-12)24-20(28)14(3)30-18(27)11-7-10-17-22-16-9-6-5-8-15(16)21(29)23-17/h5-6,8-9,14H,7,10-11H2,1-4H3,(H,24,28)(H,22,23,29)/t14-/m0/s1
• InChIKey: GJLOLKITWPPBKW-AWEZNQCLSA-N
• XLogP: 2.17
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate?

The IUPAC name of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate (CID 135817620) is [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate.

What is the SMILES notation for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate?

The canonical SMILES for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate is Cc1nn(C)c(C)c1NC(=O)[C@H](C)OC(=O)CCCc1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate?

The InChIKey is GJLOLKITWPPBKW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-12-19(13(2)26(4)25-12)24-20(28)14(3)30-18(27)11-7-10-17-22-16-9-6-5-8-15(16)21(29)23-17/h5-6,8-9,14H,7,10-11H2,1-4H3,(H,24,28)(H,22,23,29)/t14-/m0/s1.

What are the key properties of [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate?

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate has a molecular weight of 411.46 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-(4-oxo-3H-quinazolin-2-yl)butanoate is sourced from PubChem (CID 135817620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).