5-[4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione

C15H11F3N4O2 — CID 163394439

IUPAC5-[4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@@H]3C[C@H]3C(F)(F)F)c3cccn3n2)c(=O)[nH]1
InChIInChI=1S/C15H11F3N4O2/c16-15(17,18)10-4-7(10)8-5-11(21-22-3-1-2-12(8)22)9-6-19-14(24)20-13(9)23/h1-3,5-7,10H,4H2,(H2,19,20,23,24)/t7-,10+/m0/s1
InChIKeyWLJYXPKSHWCDOL-OIBJUYFYSA-N
MW336.27 g/mol
LogP2.04
Rot. Bonds2

About 5-[4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione

5-[4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione (PubChem CID 163394439) has the molecular formula C15H11F3N4O2 and a molecular weight of 336.27 g/mol. Its IUPAC name is 5-[4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione
PubChem CID163394439
Molecular FormulaC15H11F3N4O2
Molecular Weight336.27 g/mol
Exact Mass336.08
IUPAC Name5-[4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@@H]3C[C@H]3C(F)(F)F)c3cccn3n2)c(=O)[nH]1
InChIInChI=1S/C15H11F3N4O2/c16-15(17,18)10-4-7(10)8-5-11(21-22-3-1-2-12(8)22)9-6-19-14(24)20-13(9)23/h1-3,5-7,10H,4H2,(H2,19,20,23,24)/t7-,10+/m0/s1
InChIKeyWLJYXPKSHWCDOL-OIBJUYFYSA-N
XLogP2.04
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione (CID 163394439) is 5-[4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc([C@@H]3C[C@H]3C(F)(F)F)c3cccn3n2)c(=O)[nH]1.
What is the InChIKey of 5-[4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is WLJYXPKSHWCDOL-OIBJUYFYSA-N. The full InChI is InChI=1S/C15H11F3N4O2/c16-15(17,18)10-4-7(10)8-5-11(21-22-3-1-2-12(8)22)9-6-19-14(24)20-13(9)23/h1-3,5-7,10H,4H2,(H2,19,20,23,24)/t7-,10+/m0/s1.
What are the key properties of 5-[4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione?
5-[4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 336.27 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 163394439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).