5-O-ethyl 3-O-methyl 6-[2-[(4-amino-6-methoxyquinazolin-2-yl)-methylamino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

C30H34ClN5O6 — CID 54277360

About 5-O-ethyl 3-O-methyl 6-[2-[(4-amino-6-methoxyquinazolin-2-yl)-methylamino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 6-[2-[(4-amino-6-methoxyquinazolin-2-yl)-methylamino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 54277360) has the molecular formula C30H34ClN5O6 and a molecular weight of 596.08 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 6-[2-[(4-amino-6-methoxyquinazolin-2-yl)-methylamino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-ethyl 3-O-methyl 6-[2-[(4-amino-6-methoxyquinazolin-2-yl)-methylamino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 54277360
• Molecular Formula: C30H34ClN5O6
• Molecular Weight: 596.08 g/mol
• Exact Mass: 595.22
• IUPAC Name: 5-O-ethyl 3-O-methyl 6-[2-[(4-amino-6-methoxyquinazolin-2-yl)-methylamino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCOC(=O)C1=C(COCCN(C)c2nc(N)c3cc(OC)ccc3n2)N=C(C)C(C(=O)OC)C1c1ccccc1Cl
• InChI: InChI=1S/C30H34ClN5O6/c1-6-42-29(38)26-23(33-17(2)24(28(37)40-5)25(26)19-9-7-8-10-21(19)31)16-41-14-13-36(3)30-34-22-12-11-18(39-4)15-20(22)27(32)35-30/h7-12,15,24-25H,6,13-14,16H2,1-5H3,(H2,32,34,35)
• InChIKey: ROIGSOWTBLWZAR-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 138.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.08
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 6-[2-[(4-amino-6-methoxyquinazolin-2-yl)-methylamino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-ethyl 3-O-methyl 6-[2-[(4-amino-6-methoxyquinazolin-2-yl)-methylamino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate (CID 54277360) is 5-O-ethyl 3-O-methyl 6-[2-[(4-amino-6-methoxyquinazolin-2-yl)-methylamino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-ethyl 3-O-methyl 6-[2-[(4-amino-6-methoxyquinazolin-2-yl)-methylamino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-ethyl 3-O-methyl 6-[2-[(4-amino-6-methoxyquinazolin-2-yl)-methylamino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(COCCN(C)c2nc(N)c3cc(OC)ccc3n2)N=C(C)C(C(=O)OC)C1c1ccccc1Cl.

What is the InChIKey of 5-O-ethyl 3-O-methyl 6-[2-[(4-amino-6-methoxyquinazolin-2-yl)-methylamino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is ROIGSOWTBLWZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN5O6/c1-6-42-29(38)26-23(33-17(2)24(28(37)40-5)25(26)19-9-7-8-10-21(19)31)16-41-14-13-36(3)30-34-22-12-11-18(39-4)15-20(22)27(32)35-30/h7-12,15,24-25H,6,13-14,16H2,1-5H3,(H2,32,34,35).

What are the key properties of 5-O-ethyl 3-O-methyl 6-[2-[(4-amino-6-methoxyquinazolin-2-yl)-methylamino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate?

5-O-ethyl 3-O-methyl 6-[2-[(4-amino-6-methoxyquinazolin-2-yl)-methylamino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 596.08 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-ethyl 3-O-methyl 6-[2-[(4-amino-6-methoxyquinazolin-2-yl)-methylamino]ethoxymethyl]-4-(2-chlorophenyl)-2-methyl-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 54277360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).