N-[3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)amino]propyl]-2-(triazol-2-yl)benzamide

C21H21N7O3 — CID 145233989

IUPACN-[3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)amino]propyl]-2-(triazol-2-yl)benzamide
SMILESCOc1ccc2nc(NCCCNC(=O)c3ccccc3-n3nccn3)[nH]c(=O)c2c1
InChIInChI=1S/C21H21N7O3/c1-31-14-7-8-17-16(13-14)20(30)27-21(26-17)23-10-4-9-22-19(29)15-5-2-3-6-18(15)28-24-11-12-25-28/h2-3,5-8,11-13H,4,9-10H2,1H3,(H,22,29)(H2,23,26,27,30)
InChIKeyWGNODNDGDFNNHH-UHFFFAOYSA-N
MW419.45 g/mol
LogP1.74
Rot. Bonds8

About N-[3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)amino]propyl]-2-(triazol-2-yl)benzamide

N-[3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)amino]propyl]-2-(triazol-2-yl)benzamide (PubChem CID 145233989) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is N-[3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)amino]propyl]-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)amino]propyl]-2-(triazol-2-yl)benzamide
PubChem CID145233989
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC NameN-[3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)amino]propyl]-2-(triazol-2-yl)benzamide
SMILESCOc1ccc2nc(NCCCNC(=O)c3ccccc3-n3nccn3)[nH]c(=O)c2c1
InChIInChI=1S/C21H21N7O3/c1-31-14-7-8-17-16(13-14)20(30)27-21(26-17)23-10-4-9-22-19(29)15-5-2-3-6-18(15)28-24-11-12-25-28/h2-3,5-8,11-13H,4,9-10H2,1H3,(H,22,29)(H2,23,26,27,30)
InChIKeyWGNODNDGDFNNHH-UHFFFAOYSA-N
XLogP1.74
TPSA126.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-methoxy-N-[3-[(4-oxo-3H-quinazolin-2-yl)amino]propyl]benzamide
CID 137268380
2-(ethylamino)-6-methoxy-3H-quinazolin-4-one
CID 137287759
6-methoxy-2-[5-[5-methyl-2-(triazol-2-yl)benzoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3H-quinazolin-4-one
CID 163836653
[5-methoxy-2-(triazol-2-yl)phenyl]-phenylmethanone
CID 132521712
2-(5-methoxypentylamino)-3H-quinazolin-4-one
CID 137264454
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-oxo-3H-quinazolin-2-yl)methylamino]benzamide
CID 135953948
N-[2-(4-methoxyphenyl)ethyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135638515
N-(2-cyanoethyl)-2-(triazol-2-yl)benzamide
CID 86713084
2-(4-methoxyphenyl)-N-[4-[[2-(4-methoxyphenyl)quinoline-4-carbonyl]amino]butyl]quinoline-4-carboxamide
CID 3631336
N-[3-[(4-methoxybenzoyl)-methylamino]propyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135629300
6-methoxy-2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-3H-quinazolin-4-one
CID 135448199
2-fluoro-4-methoxy-N-(3-phenylpropyl)benzamide
CID 17408402

Frequently Asked Questions

What is the IUPAC name of N-[3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)amino]propyl]-2-(triazol-2-yl)benzamide?
The IUPAC name of N-[3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)amino]propyl]-2-(triazol-2-yl)benzamide (CID 145233989) is N-[3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)amino]propyl]-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-[3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)amino]propyl]-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-[3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)amino]propyl]-2-(triazol-2-yl)benzamide is COc1ccc2nc(NCCCNC(=O)c3ccccc3-n3nccn3)[nH]c(=O)c2c1.
What is the InChIKey of N-[3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)amino]propyl]-2-(triazol-2-yl)benzamide?
The InChIKey is WGNODNDGDFNNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-31-14-7-8-17-16(13-14)20(30)27-21(26-17)23-10-4-9-22-19(29)15-5-2-3-6-18(15)28-24-11-12-25-28/h2-3,5-8,11-13H,4,9-10H2,1H3,(H,22,29)(H2,23,26,27,30).
What are the key properties of N-[3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)amino]propyl]-2-(triazol-2-yl)benzamide?
N-[3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)amino]propyl]-2-(triazol-2-yl)benzamide has a molecular weight of 419.45 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(6-methoxy-4-oxo-3H-quinazolin-2-yl)amino]propyl]-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 145233989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).