3-butyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione

C13H13F3N2O2 — CID 118886530

IUPAC3-butyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCCCCn1c(=O)[nH]c2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C13H13F3N2O2/c1-2-3-6-18-11(19)9-7-8(13(14,15)16)4-5-10(9)17-12(18)20/h4-5,7H,2-3,6H2,1H3,(H,17,20)
InChIKeyPMJZBQREDKGZTQ-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.51
Rot. Bonds3

About 3-butyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione

3-butyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (PubChem CID 118886530) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 3-butyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-butyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
PubChem CID118886530
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name3-butyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione
SMILESCCCCn1c(=O)[nH]c2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C13H13F3N2O2/c1-2-3-6-18-11(19)9-7-8(13(14,15)16)4-5-10(9)17-12(18)20/h4-5,7H,2-3,6H2,1H3,(H,17,20)
InChIKeyPMJZBQREDKGZTQ-UHFFFAOYSA-N
XLogP2.51
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The IUPAC name of 3-butyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione (CID 118886530) is 3-butyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-butyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-butyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is CCCCn1c(=O)[nH]c2ccc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-butyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
The InChIKey is PMJZBQREDKGZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-2-3-6-18-11(19)9-7-8(13(14,15)16)4-5-10(9)17-12(18)20/h4-5,7H,2-3,6H2,1H3,(H,17,20).
What are the key properties of 3-butyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione?
3-butyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione has a molecular weight of 286.25 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6-(trifluoromethyl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 118886530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).