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

C16H11ClFN5O2 — CID 170011558

IUPAC5-[6-chloro-5-[(1S,2S)-2-(3-fluoro-4-pyridinyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3c3ccncc3F)c(Cl)nn2)c(=O)[nH]1
InChIInChI=1S/C16H11ClFN5O2/c17-14-10(9-3-8(9)7-1-2-19-6-12(7)18)4-13(22-23-14)11-5-20-16(25)21-15(11)24/h1-2,4-6,8-9H,3H2,(H2,20,21,24,25)/t8-,9+/m1/s1
InChIKeyWBKKJDKBAUMAMV-BDAKNGLRSA-N
MW359.75 g/mol
LogP1.98
Rot. Bonds3

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

5-[6-chloro-5-[(1S,2S)-2-(3-fluoro-4-pyridinyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione (PubChem CID 170011558) has the molecular formula C16H11ClFN5O2 and a molecular weight of 359.75 g/mol. Its IUPAC name is 5-[6-chloro-5-[(1S,2S)-2-(3-fluoro-4-pyridinyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[6-chloro-5-[(1S,2S)-2-(3-fluoro-4-pyridinyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
PubChem CID170011558
Molecular FormulaC16H11ClFN5O2
Molecular Weight359.75 g/mol
Exact Mass359.06
IUPAC Name5-[6-chloro-5-[(1S,2S)-2-(3-fluoro-4-pyridinyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3c3ccncc3F)c(Cl)nn2)c(=O)[nH]1
InChIInChI=1S/C16H11ClFN5O2/c17-14-10(9-3-8(9)7-1-2-19-6-12(7)18)4-13(22-23-14)11-5-20-16(25)21-15(11)24/h1-2,4-6,8-9H,3H2,(H2,20,21,24,25)/t8-,9+/m1/s1
InChIKeyWBKKJDKBAUMAMV-BDAKNGLRSA-N
XLogP1.98
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.75
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[6-chloro-5-[(1S,2S)-2-(3-fluoro-4-pyridinyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[6-chloro-5-[(1S,2S)-2-(3-fluoro-4-pyridinyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione (CID 170011558) is 5-[6-chloro-5-[(1S,2S)-2-(3-fluoro-4-pyridinyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[6-chloro-5-[(1S,2S)-2-(3-fluoro-4-pyridinyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[6-chloro-5-[(1S,2S)-2-(3-fluoro-4-pyridinyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc([C@H]3C[C@@H]3c3ccncc3F)c(Cl)nn2)c(=O)[nH]1.
What is the InChIKey of 5-[6-chloro-5-[(1S,2S)-2-(3-fluoro-4-pyridinyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is WBKKJDKBAUMAMV-BDAKNGLRSA-N. The full InChI is InChI=1S/C16H11ClFN5O2/c17-14-10(9-3-8(9)7-1-2-19-6-12(7)18)4-13(22-23-14)11-5-20-16(25)21-15(11)24/h1-2,4-6,8-9H,3H2,(H2,20,21,24,25)/t8-,9+/m1/s1.
What are the key properties of 5-[6-chloro-5-[(1S,2S)-2-(3-fluoro-4-pyridinyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione?
5-[6-chloro-5-[(1S,2S)-2-(3-fluoro-4-pyridinyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 359.75 g/mol, XLogP of 1.98, 3 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-(3-fluoro-4-pyridinyl)cyclopropyl]pyridazin-3-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 170011558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).