tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1-[[ethyl(methyl)carbamoyl]amino]-2,4-dihydroquinazolin-3-yl]acetate

C29H47N5O5 — CID 70054429

About tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1-[[ethyl(methyl)carbamoyl]amino]-2,4-dihydroquinazolin-3-yl]acetate

tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1-[[ethyl(methyl)carbamoyl]amino]-2,4-dihydroquinazolin-3-yl]acetate (PubChem CID 70054429) has the molecular formula C29H47N5O5 and a molecular weight of 545.73 g/mol. Its IUPAC name is tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1-[[ethyl(methyl)carbamoyl]amino]-2,4-dihydroquinazolin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1-[[ethyl(methyl)carbamoyl]amino]-2,4-dihydroquinazolin-3-yl]acetate
• PubChem CID: 70054429
• Molecular Formula: C29H47N5O5
• Molecular Weight: 545.73 g/mol
• Exact Mass: 545.36
• IUPAC Name: tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1-[[ethyl(methyl)carbamoyl]amino]-2,4-dihydroquinazolin-3-yl]acetate
• SMILES: CCN(C)C(=O)NN1CN(CC(=O)OC(C)(C)C)Cc2cc(OCCCC(=O)N(C)C3CCCCC3)ccc21
• InChI: InChI=1S/C29H47N5O5/c1-7-31(5)28(37)30-34-21-33(20-27(36)39-29(2,3)4)19-22-18-24(15-16-25(22)34)38-17-11-14-26(35)32(6)23-12-9-8-10-13-23/h15-16,18,23H,7-14,17,19-21H2,1-6H3,(H,30,37)
• InChIKey: OMZILTXUZQXWLR-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 94.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.73
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1-[[ethyl(methyl)carbamoyl]amino]-2,4-dihydroquinazolin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1-[[ethyl(methyl)carbamoyl]amino]-2,4-dihydroquinazolin-3-yl]acetate (CID 70054429) is tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1-[[ethyl(methyl)carbamoyl]amino]-2,4-dihydroquinazolin-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1-[[ethyl(methyl)carbamoyl]amino]-2,4-dihydroquinazolin-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1-[[ethyl(methyl)carbamoyl]amino]-2,4-dihydroquinazolin-3-yl]acetate is CCN(C)C(=O)NN1CN(CC(=O)OC(C)(C)C)Cc2cc(OCCCC(=O)N(C)C3CCCCC3)ccc21.

What is the InChIKey of tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1-[[ethyl(methyl)carbamoyl]amino]-2,4-dihydroquinazolin-3-yl]acetate?

The InChIKey is OMZILTXUZQXWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N5O5/c1-7-31(5)28(37)30-34-21-33(20-27(36)39-29(2,3)4)19-22-18-24(15-16-25(22)34)38-17-11-14-26(35)32(6)23-12-9-8-10-13-23/h15-16,18,23H,7-14,17,19-21H2,1-6H3,(H,30,37).

What are the key properties of tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1-[[ethyl(methyl)carbamoyl]amino]-2,4-dihydroquinazolin-3-yl]acetate?

tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1-[[ethyl(methyl)carbamoyl]amino]-2,4-dihydroquinazolin-3-yl]acetate has a molecular weight of 545.73 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[4-[cyclohexyl(methyl)amino]-4-oxobutoxy]-1-[[ethyl(methyl)carbamoyl]amino]-2,4-dihydroquinazolin-3-yl]acetate is sourced from PubChem (CID 70054429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).