1-methyl-3-[1-(methylamino)ethyl]-6-(trifluoromethyl)quinazoline-2,4-dione

C13H14F3N3O2 — CID 117262585

IUPAC1-methyl-3-[1-(methylamino)ethyl]-6-(trifluoromethyl)quinazoline-2,4-dione
SMILESCNC(C)n1c(=O)c2cc(C(F)(F)F)ccc2n(C)c1=O
InChIInChI=1S/C13H14F3N3O2/c1-7(17-2)19-11(20)9-6-8(13(14,15)16)4-5-10(9)18(3)12(19)21/h4-7,17H,1-3H3
InChIKeySJYTWVSISBPNPM-UHFFFAOYSA-N
MW301.27 g/mol
LogP1.46
Rot. Bonds2

About 1-methyl-3-[1-(methylamino)ethyl]-6-(trifluoromethyl)quinazoline-2,4-dione

1-methyl-3-[1-(methylamino)ethyl]-6-(trifluoromethyl)quinazoline-2,4-dione (PubChem CID 117262585) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 1-methyl-3-[1-(methylamino)ethyl]-6-(trifluoromethyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name1-methyl-3-[1-(methylamino)ethyl]-6-(trifluoromethyl)quinazoline-2,4-dione
PubChem CID117262585
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name1-methyl-3-[1-(methylamino)ethyl]-6-(trifluoromethyl)quinazoline-2,4-dione
SMILESCNC(C)n1c(=O)c2cc(C(F)(F)F)ccc2n(C)c1=O
InChIInChI=1S/C13H14F3N3O2/c1-7(17-2)19-11(20)9-6-8(13(14,15)16)4-5-10(9)18(3)12(19)21/h4-7,17H,1-3H3
InChIKeySJYTWVSISBPNPM-UHFFFAOYSA-N
XLogP1.46
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-(methylamino)ethyl]-6-(trifluoromethyl)quinazoline-2,4-dione?
The IUPAC name of 1-methyl-3-[1-(methylamino)ethyl]-6-(trifluoromethyl)quinazoline-2,4-dione (CID 117262585) is 1-methyl-3-[1-(methylamino)ethyl]-6-(trifluoromethyl)quinazoline-2,4-dione.
What is the SMILES notation for 1-methyl-3-[1-(methylamino)ethyl]-6-(trifluoromethyl)quinazoline-2,4-dione?
The canonical SMILES for 1-methyl-3-[1-(methylamino)ethyl]-6-(trifluoromethyl)quinazoline-2,4-dione is CNC(C)n1c(=O)c2cc(C(F)(F)F)ccc2n(C)c1=O.
What is the InChIKey of 1-methyl-3-[1-(methylamino)ethyl]-6-(trifluoromethyl)quinazoline-2,4-dione?
The InChIKey is SJYTWVSISBPNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-7(17-2)19-11(20)9-6-8(13(14,15)16)4-5-10(9)18(3)12(19)21/h4-7,17H,1-3H3.
What are the key properties of 1-methyl-3-[1-(methylamino)ethyl]-6-(trifluoromethyl)quinazoline-2,4-dione?
1-methyl-3-[1-(methylamino)ethyl]-6-(trifluoromethyl)quinazoline-2,4-dione has a molecular weight of 301.27 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-(methylamino)ethyl]-6-(trifluoromethyl)quinazoline-2,4-dione is sourced from PubChem (CID 117262585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).