5-[5-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione

C20H13F3N4O3 — CID 169288705

IUPAC5-[5-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3C#Cc3ccccc3)c(OC(F)(F)F)nn2)c(=O)[nH]1
InChIInChI=1S/C20H13F3N4O3/c21-20(22,23)30-18-14(13-8-12(13)7-6-11-4-2-1-3-5-11)9-16(26-27-18)15-10-24-19(29)25-17(15)28/h1-5,9-10,12-13H,8H2,(H2,24,25,28,29)/t12-,13-/m0/s1
InChIKeyHSWCEERCUMQMLK-STQMWFEESA-N
MW414.34 g/mol
LogP2.57
Rot. Bonds3

About 5-[5-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione

5-[5-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 169288705) has the molecular formula C20H13F3N4O3 and a molecular weight of 414.34 g/mol. Its IUPAC name is 5-[5-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[5-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID169288705
Molecular FormulaC20H13F3N4O3
Molecular Weight414.34 g/mol
Exact Mass414.09
IUPAC Name5-[5-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3C#Cc3ccccc3)c(OC(F)(F)F)nn2)c(=O)[nH]1
InChIInChI=1S/C20H13F3N4O3/c21-20(22,23)30-18-14(13-8-12(13)7-6-11-4-2-1-3-5-11)9-16(26-27-18)15-10-24-19(29)25-17(15)28/h1-5,9-10,12-13H,8H2,(H2,24,25,28,29)/t12-,13-/m0/s1
InChIKeyHSWCEERCUMQMLK-STQMWFEESA-N
XLogP2.57
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[5-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione (CID 169288705) is 5-[5-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[5-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[5-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc([C@H]3C[C@@H]3C#Cc3ccccc3)c(OC(F)(F)F)nn2)c(=O)[nH]1.
What is the InChIKey of 5-[5-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is HSWCEERCUMQMLK-STQMWFEESA-N. The full InChI is InChI=1S/C20H13F3N4O3/c21-20(22,23)30-18-14(13-8-12(13)7-6-11-4-2-1-3-5-11)9-16(26-27-18)15-10-24-19(29)25-17(15)28/h1-5,9-10,12-13H,8H2,(H2,24,25,28,29)/t12-,13-/m0/s1.
What are the key properties of 5-[5-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
5-[5-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 414.34 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 169288705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).