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

C18H11ClFN5O2 — CID 169288711

IUPAC5-[6-chloro-5-[(1S,2S)-2-[2-(3-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3C#Cc3ncccc3F)c(Cl)nn2)c(=O)[nH]1
InChIInChI=1S/C18H11ClFN5O2/c19-16-11(7-15(24-25-16)12-8-22-18(27)23-17(12)26)10-6-9(10)3-4-14-13(20)2-1-5-21-14/h1-2,5,7-10H,6H2,(H2,22,23,26,27)/t9-,10-/m0/s1
InChIKeyDCWSDMUVSCJDMX-UWVGGRQHSA-N
MW383.77 g/mol
LogP1.86
Rot. Bonds2

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

5-[6-chloro-5-[(1S,2S)-2-[2-(3-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 169288711) has the molecular formula C18H11ClFN5O2 and a molecular weight of 383.77 g/mol. Its IUPAC name is 5-[6-chloro-5-[(1S,2S)-2-[2-(3-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[6-chloro-5-[(1S,2S)-2-[2-(3-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID169288711
Molecular FormulaC18H11ClFN5O2
Molecular Weight383.77 g/mol
Exact Mass383.06
IUPAC Name5-[6-chloro-5-[(1S,2S)-2-[2-(3-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3C#Cc3ncccc3F)c(Cl)nn2)c(=O)[nH]1
InChIInChI=1S/C18H11ClFN5O2/c19-16-11(7-15(24-25-16)12-8-22-18(27)23-17(12)26)10-6-9(10)3-4-14-13(20)2-1-5-21-14/h1-2,5,7-10H,6H2,(H2,22,23,26,27)/t9-,10-/m0/s1
InChIKeyDCWSDMUVSCJDMX-UWVGGRQHSA-N
XLogP1.86
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.77
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US10710967, Example 221
CID 155883438
US10710967, Example 228
CID 155883445
US10710967, Example 234
CID 155883450
3-Chloro-6-pyridin-4-yl-pyridazine-4-carboxylic acid benzylamide
CID 44264332
5-[5-[1-[(2,4-difluorophenyl)methyl]pyrrol-3-yl]-6-methylpyridazin-3-yl]-1H-pyrimidine-2,4-dione
CID 162433973
5-[4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione
CID 163216765
5-[7-chloro-4-[(1S,2S)-2-(difluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione
CID 163216793
5-[5-fluoro-4-[(1S,2S)-2-(trifluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione
CID 163394403
5-[5-fluoro-4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione
CID 163394404
5-[4-[(1S,2S)-2-ethylcyclopropyl]-5-fluoropyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione
CID 163394425
5-[4-[(1R,2R)-2-(trifluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione
CID 163394439
5-[5-fluoro-4-[2-(trifluoromethyl)cyclopropyl]pyrrolo[1,2-b]pyridazin-2-yl]-1H-pyrimidine-2,4-dione
CID 163394447

Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-5-[(1S,2S)-2-[2-(3-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[6-chloro-5-[(1S,2S)-2-[2-(3-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione (CID 169288711) is 5-[6-chloro-5-[(1S,2S)-2-[2-(3-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[6-chloro-5-[(1S,2S)-2-[2-(3-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[6-chloro-5-[(1S,2S)-2-[2-(3-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc([C@H]3C[C@@H]3C#Cc3ncccc3F)c(Cl)nn2)c(=O)[nH]1.
What is the InChIKey of 5-[6-chloro-5-[(1S,2S)-2-[2-(3-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is DCWSDMUVSCJDMX-UWVGGRQHSA-N. The full InChI is InChI=1S/C18H11ClFN5O2/c19-16-11(7-15(24-25-16)12-8-22-18(27)23-17(12)26)10-6-9(10)3-4-14-13(20)2-1-5-21-14/h1-2,5,7-10H,6H2,(H2,22,23,26,27)/t9-,10-/m0/s1.
What are the key properties of 5-[6-chloro-5-[(1S,2S)-2-[2-(3-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
5-[6-chloro-5-[(1S,2S)-2-[2-(3-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 383.77 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-chloro-5-[(1S,2S)-2-[2-(3-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 169288711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).