6-iodo-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

C16H10F3IN2O — CID 1070659

IUPAC6-iodo-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCc1nc2ccc(I)cc2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H10F3IN2O/c1-9-21-14-6-5-11(20)8-13(14)15(23)22(9)12-4-2-3-10(7-12)16(17,18)19/h2-8H,1H3
InChIKeyMZPVIVUTUMSQFY-UHFFFAOYSA-N
MW430.17 g/mol
LogP4.32
Rot. Bonds1

About 6-iodo-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one

6-iodo-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (PubChem CID 1070659) has the molecular formula C16H10F3IN2O and a molecular weight of 430.17 g/mol. Its IUPAC name is 6-iodo-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name6-iodo-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
PubChem CID1070659
Molecular FormulaC16H10F3IN2O
Molecular Weight430.17 g/mol
Exact Mass429.98
IUPAC Name6-iodo-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
SMILESCc1nc2ccc(I)cc2c(=O)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H10F3IN2O/c1-9-21-14-6-5-11(20)8-13(14)15(23)22(9)12-4-2-3-10(7-12)16(17,18)19/h2-8H,1H3
InChIKeyMZPVIVUTUMSQFY-UHFFFAOYSA-N
XLogP4.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.17
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-iodo-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The IUPAC name of 6-iodo-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one (CID 1070659) is 6-iodo-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 6-iodo-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The canonical SMILES for 6-iodo-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is Cc1nc2ccc(I)cc2c(=O)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 6-iodo-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
The InChIKey is MZPVIVUTUMSQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3IN2O/c1-9-21-14-6-5-11(20)8-13(14)15(23)22(9)12-4-2-3-10(7-12)16(17,18)19/h2-8H,1H3.
What are the key properties of 6-iodo-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one?
6-iodo-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one has a molecular weight of 430.17 g/mol, XLogP of 4.32, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-2-methyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 1070659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).