8-(4-chloro-2,6-difluoro-3-methylphenyl)-5-fluoro-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one

C13H9ClF3N3O — CID 54573021

IUPAC8-(4-chloro-2,6-difluoro-3-methylphenyl)-5-fluoro-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one
SMILESCc1c(Cl)cc(F)c(N2C(=O)C=C(F)N3CCN=C32)c1F
InChIInChI=1S/C13H9ClF3N3O/c1-6-7(14)4-8(15)12(11(6)17)20-10(21)5-9(16)19-3-2-18-13(19)20/h4-5H,2-3H2,1H3
InChIKeyFATLTJGMCPHBAS-UHFFFAOYSA-N
MW315.68 g/mol
LogP2.76
Rot. Bonds1

About 8-(4-chloro-2,6-difluoro-3-methylphenyl)-5-fluoro-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one

8-(4-chloro-2,6-difluoro-3-methylphenyl)-5-fluoro-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one (PubChem CID 54573021) has the molecular formula C13H9ClF3N3O and a molecular weight of 315.68 g/mol. Its IUPAC name is 8-(4-chloro-2,6-difluoro-3-methylphenyl)-5-fluoro-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one.

Molecular Properties

Compound Name8-(4-chloro-2,6-difluoro-3-methylphenyl)-5-fluoro-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one
PubChem CID54573021
Molecular FormulaC13H9ClF3N3O
Molecular Weight315.68 g/mol
Exact Mass315.04
IUPAC Name8-(4-chloro-2,6-difluoro-3-methylphenyl)-5-fluoro-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one
SMILESCc1c(Cl)cc(F)c(N2C(=O)C=C(F)N3CCN=C32)c1F
InChIInChI=1S/C13H9ClF3N3O/c1-6-7(14)4-8(15)12(11(6)17)20-10(21)5-9(16)19-3-2-18-13(19)20/h4-5H,2-3H2,1H3
InChIKeyFATLTJGMCPHBAS-UHFFFAOYSA-N
XLogP2.76
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.68
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9-(4-chloro-2-fluoro-5-methylphenyl)-6-fluoro-2,2-dioxo-3,4-dihydropyrimido[2,1-c][1,2,4]thiadiazin-8-one
CID 54299968
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
[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
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
N-[2-chloro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]phenyl]methanesulfonamide
CID 21256382
ethyl 2-chloro-5-[7-oxo-5-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyrimidin-8-yl]benzoate
CID 70223916
12-[3-chloro-5-fluoro-4-(4-methylpiperazin-1-yl)anilino]-7-(2,6-dichlorophenyl)-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503297
1-(2-chloro-4,6-difluorophenyl)-3-methylpyrrole-2,5-dione
CID 83088389
7-(2-chloro-6-fluorophenyl)-12-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoro-5-methylanilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503346
7-(2,6-dichlorophenyl)-12-[3-fluoro-5-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503274
7-(2-chloro-6-fluorophenyl)-12-[3-chloro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]anilino]-2,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),5,9,11-tetraen-8-one
CID 139503253

Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2,6-difluoro-3-methylphenyl)-5-fluoro-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one?
The IUPAC name of 8-(4-chloro-2,6-difluoro-3-methylphenyl)-5-fluoro-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one (CID 54573021) is 8-(4-chloro-2,6-difluoro-3-methylphenyl)-5-fluoro-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one.
What is the SMILES notation for 8-(4-chloro-2,6-difluoro-3-methylphenyl)-5-fluoro-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one?
The canonical SMILES for 8-(4-chloro-2,6-difluoro-3-methylphenyl)-5-fluoro-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one is Cc1c(Cl)cc(F)c(N2C(=O)C=C(F)N3CCN=C32)c1F.
What is the InChIKey of 8-(4-chloro-2,6-difluoro-3-methylphenyl)-5-fluoro-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one?
The InChIKey is FATLTJGMCPHBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O/c1-6-7(14)4-8(15)12(11(6)17)20-10(21)5-9(16)19-3-2-18-13(19)20/h4-5H,2-3H2,1H3.
What are the key properties of 8-(4-chloro-2,6-difluoro-3-methylphenyl)-5-fluoro-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one?
8-(4-chloro-2,6-difluoro-3-methylphenyl)-5-fluoro-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one has a molecular weight of 315.68 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2,6-difluoro-3-methylphenyl)-5-fluoro-2,3-dihydroimidazo[1,2-a]pyrimidin-7-one is sourced from PubChem (CID 54573021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).