N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazole-2-carboxamide

C21H23N7O4 — CID 135134761

About N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazole-2-carboxamide

N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazole-2-carboxamide (PubChem CID 135134761) has the molecular formula C21H23N7O4 and a molecular weight of 437.46 g/mol. Its IUPAC name is N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazole-2-carboxamide
• PubChem CID: 135134761
• Molecular Formula: C21H23N7O4
• Molecular Weight: 437.46 g/mol
• Exact Mass: 437.18
• IUPAC Name: N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazole-2-carboxamide
• SMILES: COc1cc2nc(NCCNC(=O)c3nnc(C4C=CC=CC4)o3)nc(N)c2cc1OC
• InChI: InChI=1S/C21H23N7O4/c1-30-15-10-13-14(11-16(15)31-2)25-21(26-17(13)22)24-9-8-23-18(29)20-28-27-19(32-20)12-6-4-3-5-7-12/h3-6,10-12H,7-9H2,1-2H3,(H,23,29)(H3,22,24,25,26)
• InChIKey: KQEFRYMJGIIGBW-UHFFFAOYSA-N
• XLogP: 2.05
• TPSA: 150.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.46
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazole-2-carboxamide?

The IUPAC name of N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazole-2-carboxamide (CID 135134761) is N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazole-2-carboxamide.

What is the SMILES notation for N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazole-2-carboxamide?

The canonical SMILES for N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazole-2-carboxamide is COc1cc2nc(NCCNC(=O)c3nnc(C4C=CC=CC4)o3)nc(N)c2cc1OC.

What is the InChIKey of N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazole-2-carboxamide?

The InChIKey is KQEFRYMJGIIGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O4/c1-30-15-10-13-14(11-16(15)31-2)25-21(26-17(13)22)24-9-8-23-18(29)20-28-27-19(32-20)12-6-4-3-5-7-12/h3-6,10-12H,7-9H2,1-2H3,(H,23,29)(H3,22,24,25,26).

What are the key properties of N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazole-2-carboxamide?

N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 437.46 g/mol, XLogP of 2.05, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-cyclohexa-2,4-dien-1-yl-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 135134761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).