3-[(2-chloro-4-methylphenyl)methyl]-6-iodoquinazolin-4-one

C16H12ClIN2O — CID 106870858

IUPAC3-[(2-chloro-4-methylphenyl)methyl]-6-iodoquinazolin-4-one
SMILESCc1ccc(Cn2cnc3ccc(I)cc3c2=O)c(Cl)c1
InChIInChI=1S/C16H12ClIN2O/c1-10-2-3-11(14(17)6-10)8-20-9-19-15-5-4-12(18)7-13(15)16(20)21/h2-7,9H,8H2,1H3
InChIKeyARIXBIPXMDEJEY-UHFFFAOYSA-N
MW410.64 g/mol
LogP4.01
Rot. Bonds2

About 3-[(2-chloro-4-methylphenyl)methyl]-6-iodoquinazolin-4-one

3-[(2-chloro-4-methylphenyl)methyl]-6-iodoquinazolin-4-one (PubChem CID 106870858) has the molecular formula C16H12ClIN2O and a molecular weight of 410.64 g/mol. Its IUPAC name is 3-[(2-chloro-4-methylphenyl)methyl]-6-iodoquinazolin-4-one.

Molecular Properties

Compound Name3-[(2-chloro-4-methylphenyl)methyl]-6-iodoquinazolin-4-one
PubChem CID106870858
Molecular FormulaC16H12ClIN2O
Molecular Weight410.64 g/mol
Exact Mass409.97
IUPAC Name3-[(2-chloro-4-methylphenyl)methyl]-6-iodoquinazolin-4-one
SMILESCc1ccc(Cn2cnc3ccc(I)cc3c2=O)c(Cl)c1
InChIInChI=1S/C16H12ClIN2O/c1-10-2-3-11(14(17)6-10)8-20-9-19-15-5-4-12(18)7-13(15)16(20)21/h2-7,9H,8H2,1H3
InChIKeyARIXBIPXMDEJEY-UHFFFAOYSA-N
XLogP4.01
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.64
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-bromo-3-[(4-bromo-2-chlorophenyl)methyl]quinazolin-4-one
CID 115626505
3-ethyl-6-methylquinazolin-4-one
CID 70641598
6-bromo-3-[(2-chlorophenyl)methyl]quinazolin-4-one
CID 829638
6-iodo-3-(2-propylsulfonylethyl)quinazolin-4-one
CID 106735133
1-[(2-chloro-4-methylphenyl)methyl]-3-iodo-1,2,4-triazole
CID 106870865
6-methyl-3-(methylaminomethyl)quinazolin-4-one
CID 117264007
3-[(2,5-dimethylphenyl)methyl]-6-nitroquinazolin-4-one
CID 7694878
6-bromo-3-[(2-methylphenyl)methyl]quinazolin-4-one
CID 7488391
methyl 5-methyl-4-[(6-methyl-4-oxoquinazolin-3-yl)methyl]furan-2-carboxylate
CID 49152338
3-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl]-6-methylquinazolin-4-one
CID 46484186
3-[(4-methylphenyl)methyl]quinazolin-4-one
CID 852117
6-bromo-3-[(4-bromophenyl)methyl]quinazolin-4-one
CID 3414977

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-methylphenyl)methyl]-6-iodoquinazolin-4-one?
The IUPAC name of 3-[(2-chloro-4-methylphenyl)methyl]-6-iodoquinazolin-4-one (CID 106870858) is 3-[(2-chloro-4-methylphenyl)methyl]-6-iodoquinazolin-4-one.
What is the SMILES notation for 3-[(2-chloro-4-methylphenyl)methyl]-6-iodoquinazolin-4-one?
The canonical SMILES for 3-[(2-chloro-4-methylphenyl)methyl]-6-iodoquinazolin-4-one is Cc1ccc(Cn2cnc3ccc(I)cc3c2=O)c(Cl)c1.
What is the InChIKey of 3-[(2-chloro-4-methylphenyl)methyl]-6-iodoquinazolin-4-one?
The InChIKey is ARIXBIPXMDEJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClIN2O/c1-10-2-3-11(14(17)6-10)8-20-9-19-15-5-4-12(18)7-13(15)16(20)21/h2-7,9H,8H2,1H3.
What are the key properties of 3-[(2-chloro-4-methylphenyl)methyl]-6-iodoquinazolin-4-one?
3-[(2-chloro-4-methylphenyl)methyl]-6-iodoquinazolin-4-one has a molecular weight of 410.64 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-methylphenyl)methyl]-6-iodoquinazolin-4-one is sourced from PubChem (CID 106870858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).