6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyridazine-3-carbonitrile

C13H8F4N6O2 — CID 163274189

IUPAC6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyridazine-3-carbonitrile
SMILESN#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C13H8F4N6O2/c14-12(15)4-23(5-13(12,16)17)9-1-7(21-22-8(9)2-18)6-3-19-11(25)20-10(6)24/h1,3H,4-5H2,(H2,19,20,24,25)
InChIKeyLWKZQSMMQXUGSR-UHFFFAOYSA-N
MW356.24 g/mol
LogP0.48
Rot. Bonds2

About 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyridazine-3-carbonitrile

6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyridazine-3-carbonitrile (PubChem CID 163274189) has the molecular formula C13H8F4N6O2 and a molecular weight of 356.24 g/mol. Its IUPAC name is 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyridazine-3-carbonitrile
PubChem CID163274189
Molecular FormulaC13H8F4N6O2
Molecular Weight356.24 g/mol
Exact Mass356.06
IUPAC Name6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyridazine-3-carbonitrile
SMILESN#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C13H8F4N6O2/c14-12(15)4-23(5-13(12,16)17)9-1-7(21-22-8(9)2-18)6-3-19-11(25)20-10(6)24/h1,3H,4-5H2,(H2,19,20,24,25)
InChIKeyLWKZQSMMQXUGSR-UHFFFAOYSA-N
XLogP0.48
TPSA118.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyridazine-3-carbonitrile?
The IUPAC name of 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyridazine-3-carbonitrile (CID 163274189) is 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyridazine-3-carbonitrile.
What is the SMILES notation for 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyridazine-3-carbonitrile?
The canonical SMILES for 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyridazine-3-carbonitrile is N#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyridazine-3-carbonitrile?
The InChIKey is LWKZQSMMQXUGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F4N6O2/c14-12(15)4-23(5-13(12,16)17)9-1-7(21-22-8(9)2-18)6-3-19-11(25)20-10(6)24/h1,3H,4-5H2,(H2,19,20,24,25).
What are the key properties of 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyridazine-3-carbonitrile?
6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyridazine-3-carbonitrile has a molecular weight of 356.24 g/mol, XLogP of 0.48, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-(3,3,4,4-tetrafluoropyrrolidin-1-yl)pyridazine-3-carbonitrile is sourced from PubChem (CID 163274189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).