4-[[(1S,2R)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]methyl]benzonitrile

C21H16N6O2 — CID 157033887

IUPAC4-[[(1S,2R)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]methyl]benzonitrile
SMILESN#Cc1ccc(C[C@@H]2C[C@H]2c2cc(-c3c[nH]c(=O)[nH]c3=O)nn3ccnc23)cc1
InChIInChI=1S/C21H16N6O2/c22-10-13-3-1-12(2-4-13)7-14-8-15(14)16-9-18(26-27-6-5-23-19(16)27)17-11-24-21(29)25-20(17)28/h1-6,9,11,14-15H,7-8H2,(H2,24,25,28,29)/t14-,15-/m1/s1
InChIKeyMUYCXSCVEXMXEE-HUUCEWRRSA-N
MW384.40 g/mol
LogP1.99
Rot. Bonds4

About 4-[[(1S,2R)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]methyl]benzonitrile

4-[[(1S,2R)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]methyl]benzonitrile (PubChem CID 157033887) has the molecular formula C21H16N6O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 4-[[(1S,2R)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(1S,2R)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]methyl]benzonitrile
PubChem CID157033887
Molecular FormulaC21H16N6O2
Molecular Weight384.40 g/mol
Exact Mass384.13
IUPAC Name4-[[(1S,2R)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]methyl]benzonitrile
SMILESN#Cc1ccc(C[C@@H]2C[C@H]2c2cc(-c3c[nH]c(=O)[nH]c3=O)nn3ccnc23)cc1
InChIInChI=1S/C21H16N6O2/c22-10-13-3-1-12(2-4-13)7-14-8-15(14)16-9-18(26-27-6-5-23-19(16)27)17-11-24-21(29)25-20(17)28/h1-6,9,11,14-15H,7-8H2,(H2,24,25,28,29)/t14-,15-/m1/s1
InChIKeyMUYCXSCVEXMXEE-HUUCEWRRSA-N
XLogP1.99
TPSA119.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2R)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]methyl]benzonitrile?
The IUPAC name of 4-[[(1S,2R)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]methyl]benzonitrile (CID 157033887) is 4-[[(1S,2R)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(1S,2R)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]methyl]benzonitrile?
The canonical SMILES for 4-[[(1S,2R)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]methyl]benzonitrile is N#Cc1ccc(C[C@@H]2C[C@H]2c2cc(-c3c[nH]c(=O)[nH]c3=O)nn3ccnc23)cc1.
What is the InChIKey of 4-[[(1S,2R)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]methyl]benzonitrile?
The InChIKey is MUYCXSCVEXMXEE-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H16N6O2/c22-10-13-3-1-12(2-4-13)7-14-8-15(14)16-9-18(26-27-6-5-23-19(16)27)17-11-24-21(29)25-20(17)28/h1-6,9,11,14-15H,7-8H2,(H2,24,25,28,29)/t14-,15-/m1/s1.
What are the key properties of 4-[[(1S,2R)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]methyl]benzonitrile?
4-[[(1S,2R)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]methyl]benzonitrile has a molecular weight of 384.40 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2R)-2-[6-(2,4-dioxo-1H-pyrimidin-5-yl)imidazo[1,2-b]pyridazin-8-yl]cyclopropyl]methyl]benzonitrile is sourced from PubChem (CID 157033887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).