6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-[2-(5-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazine-3-carbonitrile

C19H11FN6O2 — CID 170014893

IUPAC6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-[2-(5-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazine-3-carbonitrile
SMILESN#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C#Cc1ccc(F)cn1
InChIInChI=1S/C19H11FN6O2/c20-11-2-4-12(22-8-11)3-1-10-5-13(10)14-6-16(25-26-17(14)7-21)15-9-23-19(28)24-18(15)27/h2,4,6,8-10,13H,5H2,(H2,23,24,27,28)/t10-,13-/m0/s1
InChIKeyFXIFGLPXLRNWFM-GWCFXTLKSA-N
MW374.34 g/mol
LogP1.08
Rot. Bonds2

About 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-[2-(5-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazine-3-carbonitrile

6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-[2-(5-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazine-3-carbonitrile (PubChem CID 170014893) has the molecular formula C19H11FN6O2 and a molecular weight of 374.34 g/mol. Its IUPAC name is 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-[2-(5-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazine-3-carbonitrile.

Molecular Properties

Compound Name6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-[2-(5-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazine-3-carbonitrile
PubChem CID170014893
Molecular FormulaC19H11FN6O2
Molecular Weight374.34 g/mol
Exact Mass374.09
IUPAC Name6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-[2-(5-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazine-3-carbonitrile
SMILESN#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C#Cc1ccc(F)cn1
InChIInChI=1S/C19H11FN6O2/c20-11-2-4-12(22-8-11)3-1-10-5-13(10)14-6-16(25-26-17(14)7-21)15-9-23-19(28)24-18(15)27/h2,4,6,8-10,13H,5H2,(H2,23,24,27,28)/t10-,13-/m0/s1
InChIKeyFXIFGLPXLRNWFM-GWCFXTLKSA-N
XLogP1.08
TPSA128.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', '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-[(1S,2S)-2-[2-(5-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazine-3-carbonitrile?
The IUPAC name of 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-[2-(5-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazine-3-carbonitrile (CID 170014893) is 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-[2-(5-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazine-3-carbonitrile.
What is the SMILES notation for 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-[2-(5-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazine-3-carbonitrile?
The canonical SMILES for 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-[2-(5-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazine-3-carbonitrile is N#Cc1nnc(-c2c[nH]c(=O)[nH]c2=O)cc1[C@H]1C[C@@H]1C#Cc1ccc(F)cn1.
What is the InChIKey of 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-[2-(5-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazine-3-carbonitrile?
The InChIKey is FXIFGLPXLRNWFM-GWCFXTLKSA-N. The full InChI is InChI=1S/C19H11FN6O2/c20-11-2-4-12(22-8-11)3-1-10-5-13(10)14-6-16(25-26-17(14)7-21)15-9-23-19(28)24-18(15)27/h2,4,6,8-10,13H,5H2,(H2,23,24,27,28)/t10-,13-/m0/s1.
What are the key properties of 6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-[2-(5-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazine-3-carbonitrile?
6-(2,4-dioxo-1H-pyrimidin-5-yl)-4-[(1S,2S)-2-[2-(5-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazine-3-carbonitrile has a molecular weight of 374.34 g/mol, XLogP of 1.08, 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-[(1S,2S)-2-[2-(5-fluoro-2-pyridinyl)ethynyl]cyclopropyl]pyridazine-3-carbonitrile is sourced from PubChem (CID 170014893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).