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

C12H11ClFN5O2 — CID 165128851

IUPAC5-[6-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2nnc(Cl)cc2N2CC[C@H](F)C2)c(=O)[nH]1
InChIInChI=1S/C12H11ClFN5O2/c13-9-3-8(19-2-1-6(14)5-19)10(18-17-9)7-4-15-12(21)16-11(7)20/h3-4,6H,1-2,5H2,(H2,15,16,20,21)/t6-/m0/s1
InChIKeyDYLNEMBKSAIROF-LURJTMIESA-N
MW311.70 g/mol
LogP0.72
Rot. Bonds2

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

5-[6-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 165128851) has the molecular formula C12H11ClFN5O2 and a molecular weight of 311.70 g/mol. Its IUPAC name is 5-[6-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[6-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID165128851
Molecular FormulaC12H11ClFN5O2
Molecular Weight311.70 g/mol
Exact Mass311.06
IUPAC Name5-[6-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2nnc(Cl)cc2N2CC[C@H](F)C2)c(=O)[nH]1
InChIInChI=1S/C12H11ClFN5O2/c13-9-3-8(19-2-1-6(14)5-19)10(18-17-9)7-4-15-12(21)16-11(7)20/h3-4,6H,1-2,5H2,(H2,15,16,20,21)/t6-/m0/s1
InChIKeyDYLNEMBKSAIROF-LURJTMIESA-N
XLogP0.72
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.70
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[6-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione (CID 165128851) is 5-[6-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[6-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[6-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2nnc(Cl)cc2N2CC[C@H](F)C2)c(=O)[nH]1.
What is the InChIKey of 5-[6-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is DYLNEMBKSAIROF-LURJTMIESA-N. The full InChI is InChI=1S/C12H11ClFN5O2/c13-9-3-8(19-2-1-6(14)5-19)10(18-17-9)7-4-15-12(21)16-11(7)20/h3-4,6H,1-2,5H2,(H2,15,16,20,21)/t6-/m0/s1.
What are the key properties of 5-[6-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
5-[6-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 311.70 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-4-[(3S)-3-fluoropyrrolidin-1-yl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 165128851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).