N-butyl-4-[(5,8-dioxoquinazolin-6-yl)amino]benzamide;molecular hydrogen

C19H22N4O3 — CID 145367268

IUPACN-butyl-4-[(5,8-dioxoquinazolin-6-yl)amino]benzamide;molecular hydrogen
SMILESCCCCNC(=O)c1ccc(NC2=CC(=O)c3ncncc3C2=O)cc1.[H][H].[H][H]
InChIInChI=1S/C19H18N4O3.2H2/c1-2-3-8-21-19(26)12-4-6-13(7-5-12)23-15-9-16(24)17-14(18(15)25)10-20-11-22-17;;/h4-7,9-11,23H,2-3,8H2,1H3,(H,21,26);2*1H
InChIKeyJFVXVUBDJSFMJS-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.87
Rot. Bonds6

About N-butyl-4-[(5,8-dioxoquinazolin-6-yl)amino]benzamide;molecular hydrogen

N-butyl-4-[(5,8-dioxoquinazolin-6-yl)amino]benzamide;molecular hydrogen (PubChem CID 145367268) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is N-butyl-4-[(5,8-dioxoquinazolin-6-yl)amino]benzamide;molecular hydrogen.

Molecular Properties

Compound NameN-butyl-4-[(5,8-dioxoquinazolin-6-yl)amino]benzamide;molecular hydrogen
PubChem CID145367268
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC NameN-butyl-4-[(5,8-dioxoquinazolin-6-yl)amino]benzamide;molecular hydrogen
SMILESCCCCNC(=O)c1ccc(NC2=CC(=O)c3ncncc3C2=O)cc1.[H][H].[H][H]
InChIInChI=1S/C19H18N4O3.2H2/c1-2-3-8-21-19(26)12-4-6-13(7-5-12)23-15-9-16(24)17-14(18(15)25)10-20-11-22-17;;/h4-7,9-11,23H,2-3,8H2,1H3,(H,21,26);2*1H
InChIKeyJFVXVUBDJSFMJS-UHFFFAOYSA-N
XLogP2.87
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butylpyridine-4-carboxamide
CID 5030535
2-(4-ethylanilino)-N-pentylpyrimidine-5-carboxamide
CID 109263653
N,N'-bis[4-(butylcarbamoyl)phenyl]hexanediamide
CID 17195940
1-N-butyl-4-N-(4-methylphenyl)benzene-1,4-dicarboxamide
CID 109043732
N,N'-bis[4-(butylcarbamoyl)phenyl]pentanediamide
CID 17195941
N-butyl-4,9-dioxo-[1,3]thiazolo[5,4-g]isoquinoline-2-carboxamide
CID 163215792
N-pentyl-4-(propylamino)benzamide
CID 62185567
4-N-(4-bromophenyl)-1-N-butylbenzene-1,4-dicarboxamide
CID 109043765
N-butyl-4-[[2-(diethylamino)acetyl]amino]benzamide
CID 54813570
1-N-butyl-4-N-(3,4-dichlorophenyl)benzene-1,4-dicarboxamide
CID 109043815
N-pentylpyridine-4-carboxamide
CID 2307296
N-butyl-4-[(4-ethylphenyl)sulfamoyl]benzamide
CID 109058620

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(5,8-dioxoquinazolin-6-yl)amino]benzamide;molecular hydrogen?
The IUPAC name of N-butyl-4-[(5,8-dioxoquinazolin-6-yl)amino]benzamide;molecular hydrogen (CID 145367268) is N-butyl-4-[(5,8-dioxoquinazolin-6-yl)amino]benzamide;molecular hydrogen.
What is the SMILES notation for N-butyl-4-[(5,8-dioxoquinazolin-6-yl)amino]benzamide;molecular hydrogen?
The canonical SMILES for N-butyl-4-[(5,8-dioxoquinazolin-6-yl)amino]benzamide;molecular hydrogen is CCCCNC(=O)c1ccc(NC2=CC(=O)c3ncncc3C2=O)cc1.[H][H].[H][H].
What is the InChIKey of N-butyl-4-[(5,8-dioxoquinazolin-6-yl)amino]benzamide;molecular hydrogen?
The InChIKey is JFVXVUBDJSFMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3.2H2/c1-2-3-8-21-19(26)12-4-6-13(7-5-12)23-15-9-16(24)17-14(18(15)25)10-20-11-22-17;;/h4-7,9-11,23H,2-3,8H2,1H3,(H,21,26);2*1H.
What are the key properties of N-butyl-4-[(5,8-dioxoquinazolin-6-yl)amino]benzamide;molecular hydrogen?
N-butyl-4-[(5,8-dioxoquinazolin-6-yl)amino]benzamide;molecular hydrogen has a molecular weight of 354.41 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(5,8-dioxoquinazolin-6-yl)amino]benzamide;molecular hydrogen is sourced from PubChem (CID 145367268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).