ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate

C20H26N4O3S — CID 92742717

About ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate (PubChem CID 92742717) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate
• PubChem CID: 92742717
• Molecular Formula: C20H26N4O3S
• Molecular Weight: 402.52 g/mol
• Exact Mass: 402.17
• IUPAC Name: ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate
• SMILES: CCOC(=O)c1cnc(S[C@@H](CC)C(=O)Nc2ccc(C(C)C)cc2)nc1N
• InChI: InChI=1S/C20H26N4O3S/c1-5-16(18(25)23-14-9-7-13(8-10-14)12(3)4)28-20-22-11-15(17(21)24-20)19(26)27-6-2/h7-12,16H,5-6H2,1-4H3,(H,23,25)(H2,21,22,24)/t16-/m0/s1
• InChIKey: HIBQQHGBSGDETI-INIZCTEOSA-N
• XLogP: 3.87
• TPSA: 107.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.52
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate (CID 92742717) is ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(S[C@@H](CC)C(=O)Nc2ccc(C(C)C)cc2)nc1N.

What is the InChIKey of ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate?

The InChIKey is HIBQQHGBSGDETI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-5-16(18(25)23-14-9-7-13(8-10-14)12(3)4)28-20-22-11-15(17(21)24-20)19(26)27-6-2/h7-12,16H,5-6H2,1-4H3,(H,23,25)(H2,21,22,24)/t16-/m0/s1.

What are the key properties of ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate?

ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-amino-2-[(2S)-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 92742717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).