5-[6-(2-cyclopropylethynyl)-5-[(1R,2R)-2-(difluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione

C17H14F2N4O2 — CID 163289241

IUPAC5-[6-(2-cyclopropylethynyl)-5-[(1R,2R)-2-(difluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@@H]3C[C@H]3C(F)F)c(C#CC3CC3)nn2)c(=O)[nH]1
InChIInChI=1S/C17H14F2N4O2/c18-15(19)11-5-9(11)10-6-14(12-7-20-17(25)21-16(12)24)23-22-13(10)4-3-8-1-2-8/h6-9,11,15H,1-2,5H2,(H2,20,21,24,25)/t9-,11+/m0/s1
InChIKeyYCWIFLUXOMWSIW-GXSJLCMTSA-N
MW344.32 g/mol
LogP1.65
Rot. Bonds3

About 5-[6-(2-cyclopropylethynyl)-5-[(1R,2R)-2-(difluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione

5-[6-(2-cyclopropylethynyl)-5-[(1R,2R)-2-(difluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 163289241) has the molecular formula C17H14F2N4O2 and a molecular weight of 344.32 g/mol. Its IUPAC name is 5-[6-(2-cyclopropylethynyl)-5-[(1R,2R)-2-(difluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[6-(2-cyclopropylethynyl)-5-[(1R,2R)-2-(difluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID163289241
Molecular FormulaC17H14F2N4O2
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name5-[6-(2-cyclopropylethynyl)-5-[(1R,2R)-2-(difluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@@H]3C[C@H]3C(F)F)c(C#CC3CC3)nn2)c(=O)[nH]1
InChIInChI=1S/C17H14F2N4O2/c18-15(19)11-5-9(11)10-6-14(12-7-20-17(25)21-16(12)24)23-22-13(10)4-3-8-1-2-8/h6-9,11,15H,1-2,5H2,(H2,20,21,24,25)/t9-,11+/m0/s1
InChIKeyYCWIFLUXOMWSIW-GXSJLCMTSA-N
XLogP1.65
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-cyclopropylethynyl)-5-[(1R,2R)-2-(difluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[6-(2-cyclopropylethynyl)-5-[(1R,2R)-2-(difluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione (CID 163289241) is 5-[6-(2-cyclopropylethynyl)-5-[(1R,2R)-2-(difluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[6-(2-cyclopropylethynyl)-5-[(1R,2R)-2-(difluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[6-(2-cyclopropylethynyl)-5-[(1R,2R)-2-(difluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc([C@@H]3C[C@H]3C(F)F)c(C#CC3CC3)nn2)c(=O)[nH]1.
What is the InChIKey of 5-[6-(2-cyclopropylethynyl)-5-[(1R,2R)-2-(difluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is YCWIFLUXOMWSIW-GXSJLCMTSA-N. The full InChI is InChI=1S/C17H14F2N4O2/c18-15(19)11-5-9(11)10-6-14(12-7-20-17(25)21-16(12)24)23-22-13(10)4-3-8-1-2-8/h6-9,11,15H,1-2,5H2,(H2,20,21,24,25)/t9-,11+/m0/s1.
What are the key properties of 5-[6-(2-cyclopropylethynyl)-5-[(1R,2R)-2-(difluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
5-[6-(2-cyclopropylethynyl)-5-[(1R,2R)-2-(difluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 344.32 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-cyclopropylethynyl)-5-[(1R,2R)-2-(difluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 163289241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).