3-(1,4-dihydroquinazolin-2-ylamino)benzonitrile;hydroiodide

C15H13IN4 — CID 141150788

IUPAC3-(1,4-dihydroquinazolin-2-ylamino)benzonitrile;hydroiodide
SMILESI.N#Cc1cccc(NC2=NCc3ccccc3N2)c1
InChIInChI=1S/C15H12N4.HI/c16-9-11-4-3-6-13(8-11)18-15-17-10-12-5-1-2-7-14(12)19-15;/h1-8H,10H2,(H2,17,18,19);1H
InChIKeyCPULIPBUDIWGMC-UHFFFAOYSA-N
MW376.20 g/mol
LogP3.57
Rot. Bonds1

About 3-(1,4-dihydroquinazolin-2-ylamino)benzonitrile;hydroiodide

3-(1,4-dihydroquinazolin-2-ylamino)benzonitrile;hydroiodide (PubChem CID 141150788) has the molecular formula C15H13IN4 and a molecular weight of 376.20 g/mol. Its IUPAC name is 3-(1,4-dihydroquinazolin-2-ylamino)benzonitrile;hydroiodide.

Molecular Properties

Compound Name3-(1,4-dihydroquinazolin-2-ylamino)benzonitrile;hydroiodide
PubChem CID141150788
Molecular FormulaC15H13IN4
Molecular Weight376.20 g/mol
Exact Mass376.02
IUPAC Name3-(1,4-dihydroquinazolin-2-ylamino)benzonitrile;hydroiodide
SMILESI.N#Cc1cccc(NC2=NCc3ccccc3N2)c1
InChIInChI=1S/C15H12N4.HI/c16-9-11-4-3-6-13(8-11)18-15-17-10-12-5-1-2-7-14(12)19-15;/h1-8H,10H2,(H2,17,18,19);1H
InChIKeyCPULIPBUDIWGMC-UHFFFAOYSA-N
XLogP3.57
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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3-[(5-bromo-2-pyridinyl)amino]benzonitrile
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3-[[6-(3-cyanoanilino)-2-phenylpyrimidin-4-yl]amino]benzonitrile
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3-(sulfanylamino)benzonitrile
CID 142255367
3-[[6-(2,3-dihydroindol-1-yl)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877287
3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112953224
3-[[1-(hydroxymethyl)cyclopropyl]amino]benzonitrile
CID 102817459
3-[(7-chloro-1,1,5-trihydroxy-4H-1λ4,2,4-benzothiadiazin-3-yl)amino]benzonitrile
CID 129217351
3-hydrazinylbenzonitrile chloride
CID 18677448
3-(2,3-dihydro-1-benzofuran-3-ylamino)benzonitrile
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CID 66419876

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dihydroquinazolin-2-ylamino)benzonitrile;hydroiodide?
The IUPAC name of 3-(1,4-dihydroquinazolin-2-ylamino)benzonitrile;hydroiodide (CID 141150788) is 3-(1,4-dihydroquinazolin-2-ylamino)benzonitrile;hydroiodide.
What is the SMILES notation for 3-(1,4-dihydroquinazolin-2-ylamino)benzonitrile;hydroiodide?
The canonical SMILES for 3-(1,4-dihydroquinazolin-2-ylamino)benzonitrile;hydroiodide is I.N#Cc1cccc(NC2=NCc3ccccc3N2)c1.
What is the InChIKey of 3-(1,4-dihydroquinazolin-2-ylamino)benzonitrile;hydroiodide?
The InChIKey is CPULIPBUDIWGMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4.HI/c16-9-11-4-3-6-13(8-11)18-15-17-10-12-5-1-2-7-14(12)19-15;/h1-8H,10H2,(H2,17,18,19);1H.
What are the key properties of 3-(1,4-dihydroquinazolin-2-ylamino)benzonitrile;hydroiodide?
3-(1,4-dihydroquinazolin-2-ylamino)benzonitrile;hydroiodide has a molecular weight of 376.20 g/mol, XLogP of 3.57, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dihydroquinazolin-2-ylamino)benzonitrile;hydroiodide is sourced from PubChem (CID 141150788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).