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

C17H15FN4O2 — CID 163289234

IUPAC5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3CF)c(C#CC3CC3)nn2)c(=O)[nH]1
InChIInChI=1S/C17H15FN4O2/c18-7-10-5-11(10)12-6-15(13-8-19-17(24)20-16(13)23)22-21-14(12)4-3-9-1-2-9/h6,8-11H,1-2,5,7H2,(H2,19,20,23,24)/t10-,11+/m1/s1
InChIKeyNKHYNHXZHYGMEC-MNOVXSKESA-N
MW326.33 g/mol
LogP1.35
Rot. Bonds3

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

5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 163289234) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is 5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID163289234
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3CF)c(C#CC3CC3)nn2)c(=O)[nH]1
InChIInChI=1S/C17H15FN4O2/c18-7-10-5-11(10)12-6-15(13-8-19-17(24)20-16(13)23)22-21-14(12)4-3-9-1-2-9/h6,8-11H,1-2,5,7H2,(H2,19,20,23,24)/t10-,11+/m1/s1
InChIKeyNKHYNHXZHYGMEC-MNOVXSKESA-N
XLogP1.35
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 51.35
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-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione (CID 163289234) is 5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc([C@H]3C[C@@H]3CF)c(C#CC3CC3)nn2)c(=O)[nH]1.
What is the InChIKey of 5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is NKHYNHXZHYGMEC-MNOVXSKESA-N. The full InChI is InChI=1S/C17H15FN4O2/c18-7-10-5-11(10)12-6-15(13-8-19-17(24)20-16(13)23)22-21-14(12)4-3-9-1-2-9/h6,8-11H,1-2,5,7H2,(H2,19,20,23,24)/t10-,11+/m1/s1.
What are the key properties of 5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 326.33 g/mol, XLogP of 1.35, 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-[(1S,2S)-2-(fluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 163289234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).