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

C17H13F3N4O2 — CID 163289236

IUPAC5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3C(F)(F)F)c(C#CC3CC3)nn2)c(=O)[nH]1
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)12-5-9(12)10-6-14(11-7-21-16(26)22-15(11)25)24-23-13(10)4-3-8-1-2-8/h6-9,12H,1-2,5H2,(H2,21,22,25,26)/t9-,12+/m1/s1
InChIKeyZPEIVODQHQDOTL-SKDRFNHKSA-N
MW362.31 g/mol
LogP1.95
Rot. Bonds2

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

5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 163289236) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is 5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID163289236
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC Name5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3C(F)(F)F)c(C#CC3CC3)nn2)c(=O)[nH]1
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)12-5-9(12)10-6-14(11-7-21-16(26)22-15(11)25)24-23-13(10)4-3-8-1-2-8/h6-9,12H,1-2,5H2,(H2,21,22,25,26)/t9-,12+/m1/s1
InChIKeyZPEIVODQHQDOTL-SKDRFNHKSA-N
XLogP1.95
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(2-cyclopropylethynyl)-5-[(1R,2R)-2-(difluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 163289241
5-[6-methyl-5-[2-(trifluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 163394472
4-[(1S,2S)-2-(3,5-difluorophenyl)cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile
CID 166999579
6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[2-[(E)-2-fluoroethenyl]cyclopropyl]pyridazine-3-carbonitrile
CID 169493819
4-[(1S,2S)-2-[2-(3-chloro-2-pyridinyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile
CID 169288714
5-[3-chloro-8-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
CID 163216814
4-[(1S,2S)-2-[2-(4-chlorophenyl)ethynyl]cyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile
CID 170014680
5-[5-[(1S,2S)-2-(2-phenylethynyl)cyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 169288705
5-[6-chloro-5-[(1S,2R)-2-(2,2,2-trifluoroethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 163289425
4-[(1S)-2,2-difluorocyclopropyl]-6-(2,4-dioxo-1H-pyrimidin-5-yl)pyridazine-3-carbonitrile;molecular hydrogen
CID 153338359
6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-(4-methoxyphenyl)cyclopropyl]pyridazine-3-carbonitrile
CID 169288688
5-[5-[(1S,2S)-2-phenylcyclopropyl]-6-(trifluoromethoxy)pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 166999572

Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione (CID 163289236) is 5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc([C@H]3C[C@@H]3C(F)(F)F)c(C#CC3CC3)nn2)c(=O)[nH]1.
What is the InChIKey of 5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is ZPEIVODQHQDOTL-SKDRFNHKSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c18-17(19,20)12-5-9(12)10-6-14(11-7-21-16(26)22-15(11)25)24-23-13(10)4-3-8-1-2-8/h6-9,12H,1-2,5H2,(H2,21,22,25,26)/t9-,12+/m1/s1.
What are the key properties of 5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
5-[6-(2-cyclopropylethynyl)-5-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 362.31 g/mol, XLogP of 1.95, 2 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-(trifluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 163289236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).