8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one

C30H20Cl2F8N6O4 — CID 158867899

IUPAC8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one
SMILESC#CC(C)Oc1cc(N2C(=O)C=C(C(F)(F)F)N3CCN=C32)c(F)cc1Cl.O=C1C=C(C(F)(F)F)N2CCN=C2N1c1cc(O)c(Cl)cc1F
InChIInChI=1S/C17H12ClF4N3O2.C13H8ClF4N3O2/c1-3-9(2)27-13-7-12(11(19)6-10(13)18)25-15(26)8-14(17(20,21)22)24-5-4-23-16(24)25;14-6-3-7(15)8(4-9(6)22)21-11(23)5-10(13(16,17)18)20-2-1-19-12(20)21/h1,6-9H,4-5H2,2H3;3-5,22H,1-2H2
InChIKeyJBMBFBVYOKKNNB-UHFFFAOYSA-N
MW751.42 g/mol
LogP5.99
Rot. Bonds4

About 8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one

8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one (PubChem CID 158867899) has the molecular formula C30H20Cl2F8N6O4 and a molecular weight of 751.42 g/mol. Its IUPAC name is 8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one
PubChem CID158867899
Molecular FormulaC30H20Cl2F8N6O4
Molecular Weight751.42 g/mol
Exact Mass750.08
IUPAC Name8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one
SMILESC#CC(C)Oc1cc(N2C(=O)C=C(C(F)(F)F)N3CCN=C32)c(F)cc1Cl.O=C1C=C(C(F)(F)F)N2CCN=C2N1c1cc(O)c(Cl)cc1F
InChIInChI=1S/C17H12ClF4N3O2.C13H8ClF4N3O2/c1-3-9(2)27-13-7-12(11(19)6-10(13)18)25-15(26)8-14(17(20,21)22)24-5-4-23-16(24)25;14-6-3-7(15)8(4-9(6)22)21-11(23)5-10(13(16,17)18)20-2-1-19-12(20)21/h1,6-9H,4-5H2,2H3;3-5,22H,1-2H2
InChIKeyJBMBFBVYOKKNNB-UHFFFAOYSA-N
XLogP5.99
TPSA101.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.42
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one with MolForge

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Related Compounds

8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;ethyl 2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenoxy]acetate
CID 161452850
[2-[2-chloro-4-fluoro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenyl]sulfanyl-1-ethoxyethylidene]oxidanium
CID 162547773
8-(4-chlorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one
CID 59940596
methyl 7-chloro-5-fluoro-3-methyl-4-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 54249062
(6S,7aS)-2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-6-chloro-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 110193056
ethyl 2-chloro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]benzoate
CID 70223916
8-(4-chloro-2,6-difluoro-3-methylphenyl)-5-fluoro-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one
CID 54573021
2-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one;2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-4-methyl-5-(trifluoromethyl)pyridazin-3-one
CID 157392224
(Z)-4-(N-acetyl-5-but-3-yn-2-yloxy-4-chloro-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 22860353
1-(4-chloro-2-fluoro-5-hydroxyphenyl)-4-ethynylpyrrolidin-2-one
CID 168501973
prop-2-ynyl 2-[acetyl-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)carbamoyl]cyclohexene-1-carboxylate
CID 54565454
1-(5-but-3-yn-2-yloxy-2,4-dichlorophenyl)-4-propyltetrazol-5-one
CID 171984894

Frequently Asked Questions

What is the IUPAC name of 8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one?
The IUPAC name of 8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one (CID 158867899) is 8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one.
What is the SMILES notation for 8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one?
The canonical SMILES for 8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one is C#CC(C)Oc1cc(N2C(=O)C=C(C(F)(F)F)N3CCN=C32)c(F)cc1Cl.O=C1C=C(C(F)(F)F)N2CCN=C2N1c1cc(O)c(Cl)cc1F.
What is the InChIKey of 8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one?
The InChIKey is JBMBFBVYOKKNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF4N3O2.C13H8ClF4N3O2/c1-3-9(2)27-13-7-12(11(19)6-10(13)18)25-15(26)8-14(17(20,21)22)24-5-4-23-16(24)25;14-6-3-7(15)8(4-9(6)22)21-11(23)5-10(13(16,17)18)20-2-1-19-12(20)21/h1,6-9H,4-5H2,2H3;3-5,22H,1-2H2.
What are the key properties of 8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one?
8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one has a molecular weight of 751.42 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one;8-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one is sourced from PubChem (CID 158867899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).