[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]methylazanium chloride

C16H16ClN3O — CID 23004805

IUPAC[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]methylazanium chloride
SMILESCc1ccc(-n2c(C[NH3+])nc3ccccc3c2=O)cc1.[Cl-]
InChIInChI=1S/C16H15N3O.ClH/c1-11-6-8-12(9-7-11)19-15(10-17)18-14-5-3-2-4-13(14)16(19)20;/h2-9H,10,17H2,1H3;1H
InChIKeyCQMYSYQGBZPDES-UHFFFAOYSA-N
MW301.78 g/mol
LogP-1.56
Rot. Bonds2

About [3-(4-methylphenyl)-4-oxoquinazolin-2-yl]methylazanium chloride

[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]methylazanium chloride (PubChem CID 23004805) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is [3-(4-methylphenyl)-4-oxoquinazolin-2-yl]methylazanium chloride.

Molecular Properties

Compound Name[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]methylazanium chloride
PubChem CID23004805
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]methylazanium chloride
SMILESCc1ccc(-n2c(C[NH3+])nc3ccccc3c2=O)cc1.[Cl-]
InChIInChI=1S/C16H15N3O.ClH/c1-11-6-8-12(9-7-11)19-15(10-17)18-14-5-3-2-4-13(14)16(19)20;/h2-9H,10,17H2,1H3;1H
InChIKeyCQMYSYQGBZPDES-UHFFFAOYSA-N
XLogP-1.56
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 5-1.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;2-ethyl-3-(4-methylphenyl)quinazolin-4-one
CID 90844218
2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one
CID 15561402
3-[4-(4-oxo-2-propylquinazolin-3-yl)phenyl]-2-propylquinazolin-4-one
CID 12631795
2-ethyl-3-phenylquinazolin-4-one
CID 719985
2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
3-(4-fluorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]quinazolin-4-one
CID 24526107
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
2-[2-(dimethylamino)ethyl]-3-phenylquinazolin-4-one
CID 3239245
2-benzyl-3-(4-methoxyphenyl)quinazolin-4-one
CID 1130557
N,N-diethyl-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 1272963
trimethyl-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylethyl]azanium
CID 1283471
2-(2-chloroprop-2-enylsulfanyl)-3-(4-methylphenyl)quinazolin-4-one
CID 8871503

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-4-oxoquinazolin-2-yl]methylazanium chloride?
The IUPAC name of [3-(4-methylphenyl)-4-oxoquinazolin-2-yl]methylazanium chloride (CID 23004805) is [3-(4-methylphenyl)-4-oxoquinazolin-2-yl]methylazanium chloride.
What is the SMILES notation for [3-(4-methylphenyl)-4-oxoquinazolin-2-yl]methylazanium chloride?
The canonical SMILES for [3-(4-methylphenyl)-4-oxoquinazolin-2-yl]methylazanium chloride is Cc1ccc(-n2c(C[NH3+])nc3ccccc3c2=O)cc1.[Cl-].
What is the InChIKey of [3-(4-methylphenyl)-4-oxoquinazolin-2-yl]methylazanium chloride?
The InChIKey is CQMYSYQGBZPDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O.ClH/c1-11-6-8-12(9-7-11)19-15(10-17)18-14-5-3-2-4-13(14)16(19)20;/h2-9H,10,17H2,1H3;1H.
What are the key properties of [3-(4-methylphenyl)-4-oxoquinazolin-2-yl]methylazanium chloride?
[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]methylazanium chloride has a molecular weight of 301.78 g/mol, XLogP of -1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-4-oxoquinazolin-2-yl]methylazanium chloride is sourced from PubChem (CID 23004805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).