4-[hydroxy-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]amino]methyl]-1H-pyrimidin-6-one

C18H13F3N6O2 — CID 137084603

IUPAC4-[hydroxy-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]amino]methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(C(O)Nc2cnc3ccc(-c4ccccc4C(F)(F)F)nn23)nc[nH]1
InChIInChI=1S/C18H13F3N6O2/c19-18(20,21)11-4-2-1-3-10(11)12-5-6-14-22-8-15(27(14)26-12)25-17(29)13-7-16(28)24-9-23-13/h1-9,17,25,29H,(H,23,24,28)
InChIKeyZPRIVCOBODZWKZ-UHFFFAOYSA-N
MW402.34 g/mol
LogP2.60
Rot. Bonds4

About 4-[hydroxy-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]amino]methyl]-1H-pyrimidin-6-one

4-[hydroxy-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]amino]methyl]-1H-pyrimidin-6-one (PubChem CID 137084603) has the molecular formula C18H13F3N6O2 and a molecular weight of 402.34 g/mol. Its IUPAC name is 4-[hydroxy-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]amino]methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[hydroxy-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]amino]methyl]-1H-pyrimidin-6-one
PubChem CID137084603
Molecular FormulaC18H13F3N6O2
Molecular Weight402.34 g/mol
Exact Mass402.11
IUPAC Name4-[hydroxy-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]amino]methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(C(O)Nc2cnc3ccc(-c4ccccc4C(F)(F)F)nn23)nc[nH]1
InChIInChI=1S/C18H13F3N6O2/c19-18(20,21)11-4-2-1-3-10(11)12-5-6-14-22-8-15(27(14)26-12)25-17(29)13-7-16(28)24-9-23-13/h1-9,17,25,29H,(H,23,24,28)
InChIKeyZPRIVCOBODZWKZ-UHFFFAOYSA-N
XLogP2.60
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3,5-difluoro-2-pyridinyl)-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]amino]methanol
CID 123838717
N-[2-(2,3-dihydroxypropoxy)-1,2,3,4-tetrahydropyrazin-5-yl]-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 137084611
6-oxo-N-[2-(trifluoromethyl)phenyl]-1H-pyrimidine-4-carboxamide
CID 136666349
2-morpholin-4-yl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxylic acid
CID 151634107
2,5-dimethyl-N-[2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]-1,3-thiazole-4-carboxamide
CID 71525675
N-(1,2-dihydro-1,2,4-triazin-5-yl)-2-methyl-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 136611750
N-[6-(2-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyrimidine-2-carboxamide
CID 126709041
6-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 24729991
4,6-bis[2-(trifluoromethyl)phenyl]pyrimidine
CID 118817860
8-methyl-N-(2-oxo-1H-pyrimidin-6-yl)-6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 144734844
4-chloro-6-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
CID 22030043
N-[2-(oxolan-3-yloxy)pyrimidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-8-[3-[4-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazine-3-carbonyl]amino]pyrimidin-2-yl]oxypropyl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 123798823

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[hydroxy-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]amino]methyl]-1H-pyrimidin-6-one (CID 137084603) is 4-[hydroxy-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]amino]methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[hydroxy-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[hydroxy-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]amino]methyl]-1H-pyrimidin-6-one is O=c1cc(C(O)Nc2cnc3ccc(-c4ccccc4C(F)(F)F)nn23)nc[nH]1.
What is the InChIKey of 4-[hydroxy-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
The InChIKey is ZPRIVCOBODZWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6O2/c19-18(20,21)11-4-2-1-3-10(11)12-5-6-14-22-8-15(27(14)26-12)25-17(29)13-7-16(28)24-9-23-13/h1-9,17,25,29H,(H,23,24,28).
What are the key properties of 4-[hydroxy-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]amino]methyl]-1H-pyrimidin-6-one?
4-[hydroxy-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]amino]methyl]-1H-pyrimidin-6-one has a molecular weight of 402.34 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy-[[6-[2-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]amino]methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137084603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).