6-iodo-5-methyl-3-[2-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione

C16H10F3IN2O2 — CID 141391842

IUPAC6-iodo-5-methyl-3-[2-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione
SMILESCc1c(I)ccc2[nH]c(=O)n(-c3ccccc3C(F)(F)F)c(=O)c12
InChIInChI=1S/C16H10F3IN2O2/c1-8-10(20)6-7-11-13(8)14(23)22(15(24)21-11)12-5-3-2-4-9(12)16(17,18)19/h2-7H,1H3,(H,21,24)
InChIKeyFJOAPWWKBXCFDO-UHFFFAOYSA-N
MW446.17 g/mol
LogP3.61
Rot. Bonds1

About 6-iodo-5-methyl-3-[2-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione

6-iodo-5-methyl-3-[2-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione (PubChem CID 141391842) has the molecular formula C16H10F3IN2O2 and a molecular weight of 446.17 g/mol. Its IUPAC name is 6-iodo-5-methyl-3-[2-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name6-iodo-5-methyl-3-[2-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione
PubChem CID141391842
Molecular FormulaC16H10F3IN2O2
Molecular Weight446.17 g/mol
Exact Mass445.97
IUPAC Name6-iodo-5-methyl-3-[2-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione
SMILESCc1c(I)ccc2[nH]c(=O)n(-c3ccccc3C(F)(F)F)c(=O)c12
InChIInChI=1S/C16H10F3IN2O2/c1-8-10(20)6-7-11-13(8)14(23)22(15(24)21-11)12-5-3-2-4-9(12)16(17,18)19/h2-7H,1H3,(H,21,24)
InChIKeyFJOAPWWKBXCFDO-UHFFFAOYSA-N
XLogP3.61
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.17
LogP ≤ 53.61
H-Bond Donors ≤ 51
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-5-methyl-3-[2-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione?
The IUPAC name of 6-iodo-5-methyl-3-[2-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione (CID 141391842) is 6-iodo-5-methyl-3-[2-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione.
What is the SMILES notation for 6-iodo-5-methyl-3-[2-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione?
The canonical SMILES for 6-iodo-5-methyl-3-[2-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione is Cc1c(I)ccc2[nH]c(=O)n(-c3ccccc3C(F)(F)F)c(=O)c12.
What is the InChIKey of 6-iodo-5-methyl-3-[2-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione?
The InChIKey is FJOAPWWKBXCFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3IN2O2/c1-8-10(20)6-7-11-13(8)14(23)22(15(24)21-11)12-5-3-2-4-9(12)16(17,18)19/h2-7H,1H3,(H,21,24).
What are the key properties of 6-iodo-5-methyl-3-[2-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione?
6-iodo-5-methyl-3-[2-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione has a molecular weight of 446.17 g/mol, XLogP of 3.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-5-methyl-3-[2-(trifluoromethyl)phenyl]-1H-quinazoline-2,4-dione is sourced from PubChem (CID 141391842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).