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

C21H21N7O4 — CID 135134604

IUPACN-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1cc2nc(NCCNC(=O)c3nnc(-c4ccccc4)o3)nc(N)c2cc1OC
InChIInChI=1S/C21H21N7O4/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/h3-7,10-11H,8-9H2,1-2H3,(H,23,29)(H3,22,24,25,26)
InChIKeyGBXBZLWCEJTXPK-UHFFFAOYSA-N
MW435.44 g/mol
LogP2.12
Rot. Bonds8

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

N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide (PubChem CID 135134604) has the molecular formula C21H21N7O4 and a molecular weight of 435.44 g/mol. Its IUPAC name is N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
PubChem CID135134604
Molecular FormulaC21H21N7O4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC NameN-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
SMILESCOc1cc2nc(NCCNC(=O)c3nnc(-c4ccccc4)o3)nc(N)c2cc1OC
InChIInChI=1S/C21H21N7O4/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/h3-7,10-11H,8-9H2,1-2H3,(H,23,29)(H3,22,24,25,26)
InChIKeyGBXBZLWCEJTXPK-UHFFFAOYSA-N
XLogP2.12
TPSA150.31 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]propyl]-N-methylbenzamide;hydrochloride
CID 3049725
2-N-(2-aminoethyl)-6,7-dimethoxy-4-N-(2-phenylethyl)quinazoline-2,4-diamine;4-[[6,7-dimethoxy-4-(2-phenylethylamino)quinazolin-2-yl]amino]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)butan-1-one;ethyl 5-phenyl-1,3,4-oxadiazole-2-carboxylate
CID 161164475
N-[2-(4-methoxyphenoxy)ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 110390918
4-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]-1-[5-(3-fluorophenyl)-1,3,4-oxadiazol-2-yl]butan-1-one;2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;ethyl 2-chloro-2-oxoacetate;ethyl 5-(3-fluorophenyl)-1,3,4-oxadiazole-2-carboxylate;3-fluorobenzohydrazide
CID 159243350
2-N-(2-aminoethyl)-6,7-dimethoxyquinazoline-2,4-diamine;2-chloro-6,7-dimethoxyquinazolin-4-amine;ethane-1,2-diamine
CID 158035672
N-benzyl-5-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 22431714
2-N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-(trideuteriomethyl)amino]propyl]-6,7-dimethoxyquinazoline-2,4-diamine
CID 169437840
N-[3-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]propyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 12919466
2-N-[6-[2-[2-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]hexylamino]ethyldisulfanyl]ethylamino]hexyl]-6,7-dimethoxyquinazoline-2,4-diamine
CID 10010336
methyl N-[2-[[4-(3,4-dimethoxy-N-methylanilino)quinazolin-2-yl]amino]ethyl]carbamate
CID 59237301
N-(3,4-dimethylphenyl)-5-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 110390940

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide (CID 135134604) is N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide is COc1cc2nc(NCCNC(=O)c3nnc(-c4ccccc4)o3)nc(N)c2cc1OC.
What is the InChIKey of N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is GBXBZLWCEJTXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O4/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/h3-7,10-11H,8-9H2,1-2H3,(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-phenyl-1,3,4-oxadiazole-2-carboxamide?
N-[2-[(4-amino-6,7-dimethoxyquinazolin-2-yl)amino]ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 435.44 g/mol, XLogP of 2.12, 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-phenyl-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 135134604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).