3-but-1-ynyl-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazine

C18H18F2N4O2 — CID 163289230

IUPAC3-but-1-ynyl-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazine
SMILESCCC#Cc1nnc(-c2cnc(OC)nc2OC)cc1[C@H]1C[C@@H]1C(F)F
InChIInChI=1S/C18H18F2N4O2/c1-4-5-6-14-11(10-7-12(10)16(19)20)8-15(24-23-14)13-9-21-18(26-3)22-17(13)25-2/h8-10,12,16H,4,7H2,1-3H3/t10-,12+/m1/s1
InChIKeyAPBFXIQQAWMIQZ-PWSUYJOCSA-N
MW360.36 g/mol
LogP3.08
Rot. Bonds5

About 3-but-1-ynyl-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazine

3-but-1-ynyl-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazine (PubChem CID 163289230) has the molecular formula C18H18F2N4O2 and a molecular weight of 360.36 g/mol. Its IUPAC name is 3-but-1-ynyl-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazine.

Molecular Properties

Compound Name3-but-1-ynyl-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazine
PubChem CID163289230
Molecular FormulaC18H18F2N4O2
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name3-but-1-ynyl-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazine
SMILESCCC#Cc1nnc(-c2cnc(OC)nc2OC)cc1[C@H]1C[C@@H]1C(F)F
InChIInChI=1S/C18H18F2N4O2/c1-4-5-6-14-11(10-7-12(10)16(19)20)8-15(24-23-14)13-9-21-18(26-3)22-17(13)25-2/h8-10,12,16H,4,7H2,1-3H3/t10-,12+/m1/s1
InChIKeyAPBFXIQQAWMIQZ-PWSUYJOCSA-N
XLogP3.08
TPSA70.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazin-3-yl]-2-methylbut-3-yn-2-ol
CID 167062214
2,4-dimethoxy-5-[6-methoxy-5-[(1S,2R)-2-propan-2-ylcyclopropyl]pyridazin-3-yl]pyrimidine
CID 167110237
3-chloro-6-(2,4-dimethoxypyrimidin-5-yl)-4-[(1S,2S)-2-[(1S)-1-fluoroethyl]cyclopropyl]pyridazine
CID 163289431
8-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)-2-ethylimidazo[1,2-b]pyridazine
CID 163216830
6-(2,4-dimethoxypyrimidin-5-yl)-4-[(1S,2S)-2-ethylcyclopropyl]pyridazin-3-amine
CID 172834022
5-[5-[(1S,2S)-2-(fluoromethyl)cyclopropyl]-6-methylpyridazin-3-yl]-2,4-dimethoxypyrimidine
CID 163289385
5-[5-(3,3-dimethylcyclobutyl)-6-methoxypyridazin-3-yl]-2,4-dimethoxypyrimidine
CID 149085949
2,4-diethoxy-5-[6-ethoxy-5-[(1S,2R)-2-propan-2-ylcyclopropyl]pyridazin-3-yl]pyrimidine
CID 172683035
6-(2,4-dimethoxypyrimidin-5-yl)-4-pyrrolidin-1-ylpyridazine-3-carbonitrile
CID 163274093
5-[5-(1-ethylcyclopropyl)-6-methylpyridazin-3-yl]-2,4-dimethoxypyrimidine
CID 175692811
8-[(1S,2S)-2-[4-(2,2-difluoroethoxy)phenyl]cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)imidazo[1,2-b]pyridazine
CID 157033991
5-[6-(2-cyclopropylethynyl)-5-[(1R,2R)-2-(difluoromethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 163289241

Frequently Asked Questions

What is the IUPAC name of 3-but-1-ynyl-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazine?
The IUPAC name of 3-but-1-ynyl-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazine (CID 163289230) is 3-but-1-ynyl-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazine.
What is the SMILES notation for 3-but-1-ynyl-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazine?
The canonical SMILES for 3-but-1-ynyl-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazine is CCC#Cc1nnc(-c2cnc(OC)nc2OC)cc1[C@H]1C[C@@H]1C(F)F.
What is the InChIKey of 3-but-1-ynyl-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazine?
The InChIKey is APBFXIQQAWMIQZ-PWSUYJOCSA-N. The full InChI is InChI=1S/C18H18F2N4O2/c1-4-5-6-14-11(10-7-12(10)16(19)20)8-15(24-23-14)13-9-21-18(26-3)22-17(13)25-2/h8-10,12,16H,4,7H2,1-3H3/t10-,12+/m1/s1.
What are the key properties of 3-but-1-ynyl-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazine?
3-but-1-ynyl-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazine has a molecular weight of 360.36 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-ynyl-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]-6-(2,4-dimethoxypyrimidin-5-yl)pyridazine is sourced from PubChem (CID 163289230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).