5-acetyl-4-hydroxy-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one

C12H13F3N2O4 — CID 4149471

IUPAC5-acetyl-4-hydroxy-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)C1C(c2ccc(C)o2)NC(=O)NC1(O)C(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c1-5-3-4-7(21-5)9-8(6(2)18)11(20,12(13,14)15)17-10(19)16-9/h3-4,8-9,20H,1-2H3,(H2,16,17,19)
InChIKeyNLVSWFSIJOLQHT-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.40
Rot. Bonds2

About 5-acetyl-4-hydroxy-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one

5-acetyl-4-hydroxy-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one (PubChem CID 4149471) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 5-acetyl-4-hydroxy-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one.

Molecular Properties

Compound Name5-acetyl-4-hydroxy-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one
PubChem CID4149471
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name5-acetyl-4-hydroxy-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one
SMILESCC(=O)C1C(c2ccc(C)o2)NC(=O)NC1(O)C(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c1-5-3-4-7(21-5)9-8(6(2)18)11(20,12(13,14)15)17-10(19)16-9/h3-4,8-9,20H,1-2H3,(H2,16,17,19)
InChIKeyNLVSWFSIJOLQHT-UHFFFAOYSA-N
XLogP1.40
TPSA91.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-acetyl-4-hydroxy-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The IUPAC name of 5-acetyl-4-hydroxy-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one (CID 4149471) is 5-acetyl-4-hydroxy-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one.
What is the SMILES notation for 5-acetyl-4-hydroxy-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The canonical SMILES for 5-acetyl-4-hydroxy-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one is CC(=O)C1C(c2ccc(C)o2)NC(=O)NC1(O)C(F)(F)F.
What is the InChIKey of 5-acetyl-4-hydroxy-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
The InChIKey is NLVSWFSIJOLQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-5-3-4-7(21-5)9-8(6(2)18)11(20,12(13,14)15)17-10(19)16-9/h3-4,8-9,20H,1-2H3,(H2,16,17,19).
What are the key properties of 5-acetyl-4-hydroxy-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one?
5-acetyl-4-hydroxy-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one has a molecular weight of 306.24 g/mol, XLogP of 1.40, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-4-hydroxy-6-(5-methylfuran-2-yl)-4-(trifluoromethyl)-1,3-diazinan-2-one is sourced from PubChem (CID 4149471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).