5-[8-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

C19H14ClN5O2 — CID 157033822

IUPAC5-[8-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3c3cccc(Cl)c3)c3nccn3n2)c(=O)[nH]1
InChIInChI=1S/C19H14ClN5O2/c20-11-3-1-2-10(6-11)12-7-13(12)14-8-16(24-25-5-4-21-17(14)25)15-9-22-19(27)23-18(15)26/h1-6,8-9,12-13H,7H2,(H2,22,23,26,27)/t12-,13+/m1/s1
InChIKeyMNIKBEFYGDEVIY-OLZOCXBDSA-N
MW379.81 g/mol
LogP2.70
Rot. Bonds3

About 5-[8-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione

5-[8-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (PubChem CID 157033822) has the molecular formula C19H14ClN5O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is 5-[8-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[8-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
PubChem CID157033822
Molecular FormulaC19H14ClN5O2
Molecular Weight379.81 g/mol
Exact Mass379.08
IUPAC Name5-[8-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]cc(-c2cc([C@H]3C[C@@H]3c3cccc(Cl)c3)c3nccn3n2)c(=O)[nH]1
InChIInChI=1S/C19H14ClN5O2/c20-11-3-1-2-10(6-11)12-7-13(12)14-8-16(24-25-5-4-21-17(14)25)15-9-22-19(27)23-18(15)26/h1-6,8-9,12-13H,7H2,(H2,22,23,26,27)/t12-,13+/m1/s1
InChIKeyMNIKBEFYGDEVIY-OLZOCXBDSA-N
XLogP2.70
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[8-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[8-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione (CID 157033822) is 5-[8-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[8-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[8-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]cc(-c2cc([C@H]3C[C@@H]3c3cccc(Cl)c3)c3nccn3n2)c(=O)[nH]1.
What is the InChIKey of 5-[8-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is MNIKBEFYGDEVIY-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H14ClN5O2/c20-11-3-1-2-10(6-11)12-7-13(12)14-8-16(24-25-5-4-21-17(14)25)15-9-22-19(27)23-18(15)26/h1-6,8-9,12-13H,7H2,(H2,22,23,26,27)/t12-,13+/m1/s1.
What are the key properties of 5-[8-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione?
5-[8-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 379.81 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[(1S,2S)-2-(3-chlorophenyl)cyclopropyl]imidazo[1,2-b]pyridazin-6-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 157033822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).