N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,2-oxazole-3-carboxamide

C22H22N6O4 — CID 135134706

IUPACN-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCOc1cc2nc(NCCNC(=O)c3cc(-c4ccccc4)on3)nc(N)c2cc1OC
InChIInChI=1S/C22H22N6O4/c1-30-18-10-14-15(11-19(18)31-2)26-22(27-20(14)23)25-9-8-24-21(29)16-12-17(32-28-16)13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H,24,29)(H3,23,25,26,27)
InChIKeyOQVQWNLJKMJZPF-UHFFFAOYSA-N
MW434.46 g/mol
LogP2.73
Rot. Bonds8

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

N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,2-oxazole-3-carboxamide (PubChem CID 135134706) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
PubChem CID135134706
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC NameN-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,2-oxazole-3-carboxamide
SMILESCOc1cc2nc(NCCNC(=O)c3cc(-c4ccccc4)on3)nc(N)c2cc1OC
InChIInChI=1S/C22H22N6O4/c1-30-18-10-14-15(11-19(18)31-2)26-22(27-20(14)23)25-9-8-24-21(29)16-12-17(32-28-16)13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H,24,29)(H3,23,25,26,27)
InChIKeyOQVQWNLJKMJZPF-UHFFFAOYSA-N
XLogP2.73
TPSA137.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,2-oxazole-3-carboxamide (CID 135134706) is N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,2-oxazole-3-carboxamide is COc1cc2nc(NCCNC(=O)c3cc(-c4ccccc4)on3)nc(N)c2cc1OC.
What is the InChIKey of N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,2-oxazole-3-carboxamide?
The InChIKey is OQVQWNLJKMJZPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-30-18-10-14-15(11-19(18)31-2)26-22(27-20(14)23)25-9-8-24-21(29)16-12-17(32-28-16)13-6-4-3-5-7-13/h3-7,10-12H,8-9H2,1-2H3,(H,24,29)(H3,23,25,26,27).
What are the key properties of N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,2-oxazole-3-carboxamide?
N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,2-oxazole-3-carboxamide has a molecular weight of 434.46 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135134706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).