N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-6-hydroxy-2-[3-hydroxy-5-[2-(methylamino)ethylamino]phenyl]-N-methylquinazoline-4-carboxamide

C26H31N7O3 — CID 167060347

About N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-6-hydroxy-2-[3-hydroxy-5-[2-(methylamino)ethylamino]phenyl]-N-methylquinazoline-4-carboxamide

N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-6-hydroxy-2-[3-hydroxy-5-[2-(methylamino)ethylamino]phenyl]-N-methylquinazoline-4-carboxamide (PubChem CID 167060347) has the molecular formula C26H31N7O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-6-hydroxy-2-[3-hydroxy-5-[2-(methylamino)ethylamino]phenyl]-N-methylquinazoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-6-hydroxy-2-[3-hydroxy-5-[2-(methylamino)ethylamino]phenyl]-N-methylquinazoline-4-carboxamide
• PubChem CID: 167060347
• Molecular Formula: C26H31N7O3
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.25
• IUPAC Name: N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-6-hydroxy-2-[3-hydroxy-5-[2-(methylamino)ethylamino]phenyl]-N-methylquinazoline-4-carboxamide
• SMILES: CCc1ncc(CN(C)C(=O)c2nc(-c3cc(O)cc(NCCNC)c3)nc3ccc(O)cc23)n1C
• InChI: InChI=1S/C26H31N7O3/c1-5-23-29-14-18(33(23)4)15-32(3)26(36)24-21-13-19(34)6-7-22(21)30-25(31-24)16-10-17(12-20(35)11-16)28-9-8-27-2/h6-7,10-14,27-28,34-35H,5,8-9,15H2,1-4H3
• InChIKey: YFMVFKDPVRDERH-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 128.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-6-hydroxy-2-[3-hydroxy-5-[2-(methylamino)ethylamino]phenyl]-N-methylquinazoline-4-carboxamide?

The IUPAC name of N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-6-hydroxy-2-[3-hydroxy-5-[2-(methylamino)ethylamino]phenyl]-N-methylquinazoline-4-carboxamide (CID 167060347) is N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-6-hydroxy-2-[3-hydroxy-5-[2-(methylamino)ethylamino]phenyl]-N-methylquinazoline-4-carboxamide.

What is the SMILES notation for N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-6-hydroxy-2-[3-hydroxy-5-[2-(methylamino)ethylamino]phenyl]-N-methylquinazoline-4-carboxamide?

The canonical SMILES for N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-6-hydroxy-2-[3-hydroxy-5-[2-(methylamino)ethylamino]phenyl]-N-methylquinazoline-4-carboxamide is CCc1ncc(CN(C)C(=O)c2nc(-c3cc(O)cc(NCCNC)c3)nc3ccc(O)cc23)n1C.

What is the InChIKey of N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-6-hydroxy-2-[3-hydroxy-5-[2-(methylamino)ethylamino]phenyl]-N-methylquinazoline-4-carboxamide?

The InChIKey is YFMVFKDPVRDERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O3/c1-5-23-29-14-18(33(23)4)15-32(3)26(36)24-21-13-19(34)6-7-22(21)30-25(31-24)16-10-17(12-20(35)11-16)28-9-8-27-2/h6-7,10-14,27-28,34-35H,5,8-9,15H2,1-4H3.

What are the key properties of N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-6-hydroxy-2-[3-hydroxy-5-[2-(methylamino)ethylamino]phenyl]-N-methylquinazoline-4-carboxamide?

N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-6-hydroxy-2-[3-hydroxy-5-[2-(methylamino)ethylamino]phenyl]-N-methylquinazoline-4-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 2.91, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-ethyl-3-methylimidazol-4-yl)methyl]-6-hydroxy-2-[3-hydroxy-5-[2-(methylamino)ethylamino]phenyl]-N-methylquinazoline-4-carboxamide is sourced from PubChem (CID 167060347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).