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

C15H12F2N4O2 — CID 163216765

IUPAC5-[4-[(1S,2S)-2-(difluoromethyl)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)c3cccn3n2)c(=O)[nH]1
InChIInChI=1S/C15H12F2N4O2/c16-13(17)9-4-7(9)8-5-11(20-21-3-1-2-12(8)21)10-6-18-15(23)19-14(10)22/h1-3,5-7,9,13H,4H2,(H2,18,19,22,23)/t7-,9+/m1/s1
InChIKeyRAXQOHLZXVMAGQ-APPZFPTMSA-N
MW318.28 g/mol
LogP1.75
Rot. Bonds3

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

5-[4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione (PubChem CID 163216765) has the molecular formula C15H12F2N4O2 and a molecular weight of 318.28 g/mol. Its IUPAC name is 5-[4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione
PubChem CID163216765
Molecular FormulaC15H12F2N4O2
Molecular Weight318.28 g/mol
Exact Mass318.09
IUPAC Name5-[4-[(1S,2S)-2-(difluoromethyl)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)c3cccn3n2)c(=O)[nH]1
InChIInChI=1S/C15H12F2N4O2/c16-13(17)9-4-7(9)8-5-11(20-21-3-1-2-12(8)21)10-6-18-15(23)19-14(10)22/h1-3,5-7,9,13H,4H2,(H2,18,19,22,23)/t7-,9+/m1/s1
InChIKeyRAXQOHLZXVMAGQ-APPZFPTMSA-N
XLogP1.75
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione (CID 163216765) is 5-[4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[4-[(1S,2S)-2-(difluoromethyl)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)c3cccn3n2)c(=O)[nH]1.
What is the InChIKey of 5-[4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is RAXQOHLZXVMAGQ-APPZFPTMSA-N. The full InChI is InChI=1S/C15H12F2N4O2/c16-13(17)9-4-7(9)8-5-11(20-21-3-1-2-12(8)21)10-6-18-15(23)19-14(10)22/h1-3,5-7,9,13H,4H2,(H2,18,19,22,23)/t7-,9+/m1/s1.
What are the key properties of 5-[4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione?
5-[4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 318.28 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 163216765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).