5-[6-chloro-5-[(1S,2R)-2-(2,2,2-trifluoroethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione

C13H10ClF3N4O2 — CID 163289425

IUPAC5-[6-chloro-5-[(1S,2R)-2-(2,2,2-trifluoroethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3CC(F)(F)F)c(Cl)nn2)c(=O)[nH]1
InChIInChI=1S/C13H10ClF3N4O2/c14-10-7(6-1-5(6)3-13(15,16)17)2-9(20-21-10)8-4-18-12(23)19-11(8)22/h2,4-6H,1,3H2,(H2,18,19,22,23)/t5-,6+/m1/s1
InChIKeyGSCIHIIKZRKGIS-RITPCOANSA-N
MW346.70 g/mol
LogP2.23
Rot. Bonds3

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

5-[6-chloro-5-[(1S,2R)-2-(2,2,2-trifluoroethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 163289425) has the molecular formula C13H10ClF3N4O2 and a molecular weight of 346.70 g/mol. Its IUPAC name is 5-[6-chloro-5-[(1S,2R)-2-(2,2,2-trifluoroethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[6-chloro-5-[(1S,2R)-2-(2,2,2-trifluoroethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID163289425
Molecular FormulaC13H10ClF3N4O2
Molecular Weight346.70 g/mol
Exact Mass346.04
IUPAC Name5-[6-chloro-5-[(1S,2R)-2-(2,2,2-trifluoroethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3CC(F)(F)F)c(Cl)nn2)c(=O)[nH]1
InChIInChI=1S/C13H10ClF3N4O2/c14-10-7(6-1-5(6)3-13(15,16)17)2-9(20-21-10)8-4-18-12(23)19-11(8)22/h2,4-6H,1,3H2,(H2,18,19,22,23)/t5-,6+/m1/s1
InChIKeyGSCIHIIKZRKGIS-RITPCOANSA-N
XLogP2.23
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.70
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-5-[(1S,2R)-2-(2,2,2-trifluoroethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[6-chloro-5-[(1S,2R)-2-(2,2,2-trifluoroethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione (CID 163289425) is 5-[6-chloro-5-[(1S,2R)-2-(2,2,2-trifluoroethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[6-chloro-5-[(1S,2R)-2-(2,2,2-trifluoroethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[6-chloro-5-[(1S,2R)-2-(2,2,2-trifluoroethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc([C@H]3C[C@@H]3CC(F)(F)F)c(Cl)nn2)c(=O)[nH]1.
What is the InChIKey of 5-[6-chloro-5-[(1S,2R)-2-(2,2,2-trifluoroethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is GSCIHIIKZRKGIS-RITPCOANSA-N. The full InChI is InChI=1S/C13H10ClF3N4O2/c14-10-7(6-1-5(6)3-13(15,16)17)2-9(20-21-10)8-4-18-12(23)19-11(8)22/h2,4-6H,1,3H2,(H2,18,19,22,23)/t5-,6+/m1/s1.
What are the key properties of 5-[6-chloro-5-[(1S,2R)-2-(2,2,2-trifluoroethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
5-[6-chloro-5-[(1S,2R)-2-(2,2,2-trifluoroethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 346.70 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-5-[(1S,2R)-2-(2,2,2-trifluoroethyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 163289425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).