1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-propan-2-yl-6-(trifluoromethyl)-2-pyridinyl]urea

C18H23F3N6O3S — CID 165370130

IUPAC1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-propan-2-yl-6-(trifluoromethyl)-2-pyridinyl]urea
SMILESCC(C)c1ccc(C(F)(F)F)nc1NC(=O)N=S(N)(=O)c1cnn2c1OCC(C)(C)C2
InChIInChI=1S/C18H23F3N6O3S/c1-10(2)11-5-6-13(18(19,20)21)24-14(11)25-16(28)26-31(22,29)12-7-23-27-8-17(3,4)9-30-15(12)27/h5-7,10H,8-9H2,1-4H3,(H3,22,24,25,26,28,29)
InChIKeySYBATDLODORXQJ-UHFFFAOYSA-N
MW460.48 g/mol
LogP3.77
Rot. Bonds3

About 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-propan-2-yl-6-(trifluoromethyl)-2-pyridinyl]urea

1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-propan-2-yl-6-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 165370130) has the molecular formula C18H23F3N6O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-propan-2-yl-6-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-propan-2-yl-6-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID165370130
Molecular FormulaC18H23F3N6O3S
Molecular Weight460.48 g/mol
Exact Mass460.15
IUPAC Name1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-propan-2-yl-6-(trifluoromethyl)-2-pyridinyl]urea
SMILESCC(C)c1ccc(C(F)(F)F)nc1NC(=O)N=S(N)(=O)c1cnn2c1OCC(C)(C)C2
InChIInChI=1S/C18H23F3N6O3S/c1-10(2)11-5-6-13(18(19,20)21)24-14(11)25-16(28)26-31(22,29)12-7-23-27-8-17(3,4)9-30-15(12)27/h5-7,10H,8-9H2,1-4H3,(H3,22,24,25,26,28,29)
InChIKeySYBATDLODORXQJ-UHFFFAOYSA-N
XLogP3.77
TPSA124.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-propan-2-yl-6-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-propan-2-yl-6-(trifluoromethyl)-2-pyridinyl]urea (CID 165370130) is 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-propan-2-yl-6-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-propan-2-yl-6-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-propan-2-yl-6-(trifluoromethyl)-2-pyridinyl]urea is CC(C)c1ccc(C(F)(F)F)nc1NC(=O)N=S(N)(=O)c1cnn2c1OCC(C)(C)C2.
What is the InChIKey of 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-propan-2-yl-6-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is SYBATDLODORXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N6O3S/c1-10(2)11-5-6-13(18(19,20)21)24-14(11)25-16(28)26-31(22,29)12-7-23-27-8-17(3,4)9-30-15(12)27/h5-7,10H,8-9H2,1-4H3,(H3,22,24,25,26,28,29).
What are the key properties of 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-propan-2-yl-6-(trifluoromethyl)-2-pyridinyl]urea?
1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-propan-2-yl-6-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 460.48 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-[3-propan-2-yl-6-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 165370130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).