3-methyl-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one

C12H13F3N2O2 — CID 82010461

IUPAC3-methyl-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(O)CC(F)(F)F)ccc2NC1=O
InChIInChI=1S/C12H13F3N2O2/c1-17-6-8-4-7(10(18)5-12(13,14)15)2-3-9(8)16-11(17)19/h2-4,10,18H,5-6H2,1H3,(H,16,19)
InChIKeyUTNQHLIDSIMTLG-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.65
Rot. Bonds2

About 3-methyl-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one

3-methyl-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one (PubChem CID 82010461) has the molecular formula C12H13F3N2O2 and a molecular weight of 274.24 g/mol. Its IUPAC name is 3-methyl-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name3-methyl-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one
PubChem CID82010461
Molecular FormulaC12H13F3N2O2
Molecular Weight274.24 g/mol
Exact Mass274.09
IUPAC Name3-methyl-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one
SMILESCN1Cc2cc(C(O)CC(F)(F)F)ccc2NC1=O
InChIInChI=1S/C12H13F3N2O2/c1-17-6-8-4-7(10(18)5-12(13,14)15)2-3-9(8)16-11(17)19/h2-4,10,18H,5-6H2,1H3,(H,16,19)
InChIKeyUTNQHLIDSIMTLG-UHFFFAOYSA-N
XLogP2.65
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one?
The IUPAC name of 3-methyl-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one (CID 82010461) is 3-methyl-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 3-methyl-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 3-methyl-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one is CN1Cc2cc(C(O)CC(F)(F)F)ccc2NC1=O.
What is the InChIKey of 3-methyl-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one?
The InChIKey is UTNQHLIDSIMTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2/c1-17-6-8-4-7(10(18)5-12(13,14)15)2-3-9(8)16-11(17)19/h2-4,10,18H,5-6H2,1H3,(H,16,19).
What are the key properties of 3-methyl-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one?
3-methyl-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one has a molecular weight of 274.24 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(3,3,3-trifluoro-1-hydroxypropyl)-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 82010461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).