4-[[4-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]imino-4a-methyl-1,5-dihydroquinazolin-2-yl]methyl]-N-ethylpiperazine-1-carboxamide

C22H35N7O2 — CID 143397354

About 4-[[4-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]imino-4a-methyl-1,5-dihydroquinazolin-2-yl]methyl]-N-ethylpiperazine-1-carboxamide

4-[[4-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]imino-4a-methyl-1,5-dihydroquinazolin-2-yl]methyl]-N-ethylpiperazine-1-carboxamide (PubChem CID 143397354) has the molecular formula C22H35N7O2 and a molecular weight of 429.57 g/mol. Its IUPAC name is 4-[[4-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]imino-4a-methyl-1,5-dihydroquinazolin-2-yl]methyl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[4-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]imino-4a-methyl-1,5-dihydroquinazolin-2-yl]methyl]-N-ethylpiperazine-1-carboxamide
• PubChem CID: 143397354
• Molecular Formula: C22H35N7O2
• Molecular Weight: 429.57 g/mol
• Exact Mass: 429.29
• IUPAC Name: 4-[[4-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]imino-4a-methyl-1,5-dihydroquinazolin-2-yl]methyl]-N-ethylpiperazine-1-carboxamide
• SMILES: CCNC(=O)N1CCN(CC2=N/C(=N\[C@H](C(N)=O)C(C)C)C3(C)CC=CC=C3N2)CC1
• InChI: InChI=1S/C22H35N7O2/c1-5-24-21(31)29-12-10-28(11-13-29)14-17-25-16-8-6-7-9-22(16,4)20(26-17)27-18(15(2)3)19(23)30/h6-8,15,18H,5,9-14H2,1-4H3,(H2,23,30)(H,24,31)(H,25,26,27)/t18-,22?/m0/s1
• InChIKey: JMORQZFKHBLXLL-HXBUSHRASA-N
• XLogP: 1.09
• TPSA: 115.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.57
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]imino-4a-methyl-1,5-dihydroquinazolin-2-yl]methyl]-N-ethylpiperazine-1-carboxamide?

The IUPAC name of 4-[[4-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]imino-4a-methyl-1,5-dihydroquinazolin-2-yl]methyl]-N-ethylpiperazine-1-carboxamide (CID 143397354) is 4-[[4-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]imino-4a-methyl-1,5-dihydroquinazolin-2-yl]methyl]-N-ethylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[[4-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]imino-4a-methyl-1,5-dihydroquinazolin-2-yl]methyl]-N-ethylpiperazine-1-carboxamide?

The canonical SMILES for 4-[[4-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]imino-4a-methyl-1,5-dihydroquinazolin-2-yl]methyl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(CC2=N/C(=N\[C@H](C(N)=O)C(C)C)C3(C)CC=CC=C3N2)CC1.

What is the InChIKey of 4-[[4-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]imino-4a-methyl-1,5-dihydroquinazolin-2-yl]methyl]-N-ethylpiperazine-1-carboxamide?

The InChIKey is JMORQZFKHBLXLL-HXBUSHRASA-N. The full InChI is InChI=1S/C22H35N7O2/c1-5-24-21(31)29-12-10-28(11-13-29)14-17-25-16-8-6-7-9-22(16,4)20(26-17)27-18(15(2)3)19(23)30/h6-8,15,18H,5,9-14H2,1-4H3,(H2,23,30)(H,24,31)(H,25,26,27)/t18-,22?/m0/s1.

What are the key properties of 4-[[4-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]imino-4a-methyl-1,5-dihydroquinazolin-2-yl]methyl]-N-ethylpiperazine-1-carboxamide?

4-[[4-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]imino-4a-methyl-1,5-dihydroquinazolin-2-yl]methyl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]imino-4a-methyl-1,5-dihydroquinazolin-2-yl]methyl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 143397354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).