5-[5-[(1S,3R)-3-ethenyl-2,2-difluorocyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione

C14H12F2N4O3 — CID 166999486

IUPAC5-[5-[(1S,3R)-3-ethenyl-2,2-difluorocyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESC=C[C@@H]1[C@@H](c2cc(-c3c[nH]c(=O)[nH]c3=O)nnc2OC)C1(F)F
InChIInChI=1S/C14H12F2N4O3/c1-3-8-10(14(8,15)16)6-4-9(19-20-12(6)23-2)7-5-17-13(22)18-11(7)21/h3-5,8,10H,1H2,2H3,(H2,17,18,21,22)/t8-,10-/m1/s1
InChIKeyDFYDEOPEMZZILU-PSASIEDQSA-N
MW322.27 g/mol
LogP1.06
Rot. Bonds4

About 5-[5-[(1S,3R)-3-ethenyl-2,2-difluorocyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione

5-[5-[(1S,3R)-3-ethenyl-2,2-difluorocyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 166999486) has the molecular formula C14H12F2N4O3 and a molecular weight of 322.27 g/mol. Its IUPAC name is 5-[5-[(1S,3R)-3-ethenyl-2,2-difluorocyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[5-[(1S,3R)-3-ethenyl-2,2-difluorocyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID166999486
Molecular FormulaC14H12F2N4O3
Molecular Weight322.27 g/mol
Exact Mass322.09
IUPAC Name5-[5-[(1S,3R)-3-ethenyl-2,2-difluorocyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESC=C[C@@H]1[C@@H](c2cc(-c3c[nH]c(=O)[nH]c3=O)nnc2OC)C1(F)F
InChIInChI=1S/C14H12F2N4O3/c1-3-8-10(14(8,15)16)6-4-9(19-20-12(6)23-2)7-5-17-13(22)18-11(7)21/h3-5,8,10H,1H2,2H3,(H2,17,18,21,22)/t8-,10-/m1/s1
InChIKeyDFYDEOPEMZZILU-PSASIEDQSA-N
XLogP1.06
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1S,3R)-3-ethenyl-2,2-difluorocyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[5-[(1S,3R)-3-ethenyl-2,2-difluorocyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione (CID 166999486) is 5-[5-[(1S,3R)-3-ethenyl-2,2-difluorocyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[5-[(1S,3R)-3-ethenyl-2,2-difluorocyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[5-[(1S,3R)-3-ethenyl-2,2-difluorocyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione is C=C[C@@H]1[C@@H](c2cc(-c3c[nH]c(=O)[nH]c3=O)nnc2OC)C1(F)F.
What is the InChIKey of 5-[5-[(1S,3R)-3-ethenyl-2,2-difluorocyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is DFYDEOPEMZZILU-PSASIEDQSA-N. The full InChI is InChI=1S/C14H12F2N4O3/c1-3-8-10(14(8,15)16)6-4-9(19-20-12(6)23-2)7-5-17-13(22)18-11(7)21/h3-5,8,10H,1H2,2H3,(H2,17,18,21,22)/t8-,10-/m1/s1.
What are the key properties of 5-[5-[(1S,3R)-3-ethenyl-2,2-difluorocyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione?
5-[5-[(1S,3R)-3-ethenyl-2,2-difluorocyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 322.27 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1S,3R)-3-ethenyl-2,2-difluorocyclopropyl]-6-methoxypyridazin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 166999486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).