7-(5-fluoro-2-pyridinyl)-8-iodo-6-(trifluoromethyl)-1H-quinazoline-2,4-dione

C14H6F4IN3O2 — CID 164541776

IUPAC7-(5-fluoro-2-pyridinyl)-8-iodo-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(C(F)(F)F)c(-c3ccc(F)cn3)c(I)c2[nH]1
InChIInChI=1S/C14H6F4IN3O2/c15-5-1-2-8(20-4-5)9-7(14(16,17)18)3-6-11(10(9)19)21-13(24)22-12(6)23/h1-4H,(H2,21,22,23,24)
InChIKeyKXCIEWMTCLVDNN-UHFFFAOYSA-N
MW451.12 g/mol
LogP3.04
Rot. Bonds1

About 7-(5-fluoro-2-pyridinyl)-8-iodo-6-(trifluoromethyl)-1H-quinazoline-2,4-dione

7-(5-fluoro-2-pyridinyl)-8-iodo-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 164541776) has the molecular formula C14H6F4IN3O2 and a molecular weight of 451.12 g/mol. Its IUPAC name is 7-(5-fluoro-2-pyridinyl)-8-iodo-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(5-fluoro-2-pyridinyl)-8-iodo-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID164541776
Molecular FormulaC14H6F4IN3O2
Molecular Weight451.12 g/mol
Exact Mass450.94
IUPAC Name7-(5-fluoro-2-pyridinyl)-8-iodo-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c(=O)c2cc(C(F)(F)F)c(-c3ccc(F)cn3)c(I)c2[nH]1
InChIInChI=1S/C14H6F4IN3O2/c15-5-1-2-8(20-4-5)9-7(14(16,17)18)3-6-11(10(9)19)21-13(24)22-12(6)23/h1-4H,(H2,21,22,23,24)
InChIKeyKXCIEWMTCLVDNN-UHFFFAOYSA-N
XLogP3.04
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.12
LogP ≤ 53.04
H-Bond Donors ≤ 52
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 7-(5-fluoro-2-pyridinyl)-8-iodo-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(5-fluoro-2-pyridinyl)-8-iodo-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 164541776) is 7-(5-fluoro-2-pyridinyl)-8-iodo-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-(5-fluoro-2-pyridinyl)-8-iodo-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(5-fluoro-2-pyridinyl)-8-iodo-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is O=c1[nH]c(=O)c2cc(C(F)(F)F)c(-c3ccc(F)cn3)c(I)c2[nH]1.
What is the InChIKey of 7-(5-fluoro-2-pyridinyl)-8-iodo-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is KXCIEWMTCLVDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6F4IN3O2/c15-5-1-2-8(20-4-5)9-7(14(16,17)18)3-6-11(10(9)19)21-13(24)22-12(6)23/h1-4H,(H2,21,22,23,24).
What are the key properties of 7-(5-fluoro-2-pyridinyl)-8-iodo-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
7-(5-fluoro-2-pyridinyl)-8-iodo-6-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 451.12 g/mol, XLogP of 3.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-fluoro-2-pyridinyl)-8-iodo-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 164541776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).