5-[4-[(1S,2S)-2-ethylcyclopropyl]-5-fluoropyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione

C16H15FN4O2 — CID 163394425

IUPAC5-[4-[(1S,2S)-2-ethylcyclopropyl]-5-fluoropyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione
SMILESCC[C@H]1C[C@@H]1c1cc(-c2c[nH]c(=O)[nH]c2=O)nn2ccc(F)c12
InChIInChI=1S/C16H15FN4O2/c1-2-8-5-9(8)10-6-13(11-7-18-16(23)19-15(11)22)20-21-4-3-12(17)14(10)21/h3-4,6-9H,2,5H2,1H3,(H2,18,19,22,23)/t8-,9-/m0/s1
InChIKeyFMZGSMXOLLVBKT-IUCAKERBSA-N
MW314.32 g/mol
LogP2.03
Rot. Bonds3

About 5-[4-[(1S,2S)-2-ethylcyclopropyl]-5-fluoropyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione

5-[4-[(1S,2S)-2-ethylcyclopropyl]-5-fluoropyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione (PubChem CID 163394425) has the molecular formula C16H15FN4O2 and a molecular weight of 314.32 g/mol. Its IUPAC name is 5-[4-[(1S,2S)-2-ethylcyclopropyl]-5-fluoropyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[4-[(1S,2S)-2-ethylcyclopropyl]-5-fluoropyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione
PubChem CID163394425
Molecular FormulaC16H15FN4O2
Molecular Weight314.32 g/mol
Exact Mass314.12
IUPAC Name5-[4-[(1S,2S)-2-ethylcyclopropyl]-5-fluoropyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione
SMILESCC[C@H]1C[C@@H]1c1cc(-c2c[nH]c(=O)[nH]c2=O)nn2ccc(F)c12
InChIInChI=1S/C16H15FN4O2/c1-2-8-5-9(8)10-6-13(11-7-18-16(23)19-15(11)22)20-21-4-3-12(17)14(10)21/h3-4,6-9H,2,5H2,1H3,(H2,18,19,22,23)/t8-,9-/m0/s1
InChIKeyFMZGSMXOLLVBKT-IUCAKERBSA-N
XLogP2.03
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.03
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-ethylcyclopropyl]-5-fluoropyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[4-[(1S,2S)-2-ethylcyclopropyl]-5-fluoropyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione (CID 163394425) is 5-[4-[(1S,2S)-2-ethylcyclopropyl]-5-fluoropyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[4-[(1S,2S)-2-ethylcyclopropyl]-5-fluoropyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[4-[(1S,2S)-2-ethylcyclopropyl]-5-fluoropyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione is CC[C@H]1C[C@@H]1c1cc(-c2c[nH]c(=O)[nH]c2=O)nn2ccc(F)c12.
What is the InChIKey of 5-[4-[(1S,2S)-2-ethylcyclopropyl]-5-fluoropyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is FMZGSMXOLLVBKT-IUCAKERBSA-N. The full InChI is InChI=1S/C16H15FN4O2/c1-2-8-5-9(8)10-6-13(11-7-18-16(23)19-15(11)22)20-21-4-3-12(17)14(10)21/h3-4,6-9H,2,5H2,1H3,(H2,18,19,22,23)/t8-,9-/m0/s1.
What are the key properties of 5-[4-[(1S,2S)-2-ethylcyclopropyl]-5-fluoropyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione?
5-[4-[(1S,2S)-2-ethylcyclopropyl]-5-fluoropyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 314.32 g/mol, XLogP of 2.03, 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-ethylcyclopropyl]-5-fluoropyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 163394425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).