5-[8-[(1S,2S)-2-(2,3,6-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

C19H12F3N5O2 — CID 157034380

IUPAC5-[8-[(1S,2S)-2-(2,3,6-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3c3c(F)ccc(F)c3F)c3nccn3n2)c(=O)[nH]1
InChIInChI=1S/C19H12F3N5O2/c20-12-1-2-13(21)16(22)15(12)9-5-8(9)10-6-14(26-27-4-3-23-17(10)27)11-7-24-19(29)25-18(11)28/h1-4,6-9H,5H2,(H2,24,25,28,29)/t8-,9-/m0/s1
InChIKeyHSOJMXVPTOFMMX-IUCAKERBSA-N
MW399.33 g/mol
LogP2.46
Rot. Bonds3

About 5-[8-[(1S,2S)-2-(2,3,6-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

5-[8-[(1S,2S)-2-(2,3,6-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (PubChem CID 157034380) has the molecular formula C19H12F3N5O2 and a molecular weight of 399.33 g/mol. Its IUPAC name is 5-[8-[(1S,2S)-2-(2,3,6-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[8-[(1S,2S)-2-(2,3,6-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
PubChem CID157034380
Molecular FormulaC19H12F3N5O2
Molecular Weight399.33 g/mol
Exact Mass399.09
IUPAC Name5-[8-[(1S,2S)-2-(2,3,6-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3c3c(F)ccc(F)c3F)c3nccn3n2)c(=O)[nH]1
InChIInChI=1S/C19H12F3N5O2/c20-12-1-2-13(21)16(22)15(12)9-5-8(9)10-6-14(26-27-4-3-23-17(10)27)11-7-24-19(29)25-18(11)28/h1-4,6-9H,5H2,(H2,24,25,28,29)/t8-,9-/m0/s1
InChIKeyHSOJMXVPTOFMMX-IUCAKERBSA-N
XLogP2.46
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[8-[(1S,2S)-2-(3,4-difluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157034228
5-[8-[(1R,2R)-2-(4-chlorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157034809
5-[8-[(1S,2S)-2-(2-fluoro-3-methylphenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 166827133
5-[8-[(1S,2S)-2-(3,5-difluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157032884
5-[8-[(1S,2S)-2-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157032352
5-[8-[(1R,2R)-2-(4-chloro-3-fluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157034901
5-[8-[(1S,2S)-2-pyridin-2-ylcyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157033222
5-[8-[(1S,2S)-2-[4-(difluoromethyl)phenyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157032708
5-[8-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157033822
5-[8-[(1R,2R)-2-(2-methoxyphenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157034421
5-[8-[(2R)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157034079
5-[8-[(1R,2R)-2-[6-(trifluoromethyl)-3-pyridinyl]cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 157033798

Frequently Asked Questions

What is the IUPAC name of 5-[8-[(1S,2S)-2-(2,3,6-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[8-[(1S,2S)-2-(2,3,6-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (CID 157034380) is 5-[8-[(1S,2S)-2-(2,3,6-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[8-[(1S,2S)-2-(2,3,6-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[8-[(1S,2S)-2-(2,3,6-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc([C@H]3C[C@@H]3c3c(F)ccc(F)c3F)c3nccn3n2)c(=O)[nH]1.
What is the InChIKey of 5-[8-[(1S,2S)-2-(2,3,6-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is HSOJMXVPTOFMMX-IUCAKERBSA-N. The full InChI is InChI=1S/C19H12F3N5O2/c20-12-1-2-13(21)16(22)15(12)9-5-8(9)10-6-14(26-27-4-3-23-17(10)27)11-7-24-19(29)25-18(11)28/h1-4,6-9H,5H2,(H2,24,25,28,29)/t8-,9-/m0/s1.
What are the key properties of 5-[8-[(1S,2S)-2-(2,3,6-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
5-[8-[(1S,2S)-2-(2,3,6-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 399.33 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(1S,2S)-2-(2,3,6-trifluorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 157034380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).