3-[5-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-fluoro-6-methylimino-1,2-dihydropyrimidin-2-ol

C20H14Cl2F2N4O2 — CID 174244460

IUPAC3-[5-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-fluoro-6-methylimino-1,2-dihydropyrimidin-2-ol
SMILESC/N=C1\NC(O)N(c2nc(-c3ccc(Cl)cc3)oc2-c2ccc(Cl)c(F)c2)C=C1F
InChIInChI=1S/C20H14Cl2F2N4O2/c1-25-17-15(24)9-28(20(29)26-17)18-16(11-4-7-13(22)14(23)8-11)30-19(27-18)10-2-5-12(21)6-3-10/h2-9,20,29H,1H3,(H,25,26)
InChIKeyAOCONQCZAJXMRT-UHFFFAOYSA-N
MW451.26 g/mol
LogP4.98
Rot. Bonds3

About 3-[5-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-fluoro-6-methylimino-1,2-dihydropyrimidin-2-ol

3-[5-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-fluoro-6-methylimino-1,2-dihydropyrimidin-2-ol (PubChem CID 174244460) has the molecular formula C20H14Cl2F2N4O2 and a molecular weight of 451.26 g/mol. Its IUPAC name is 3-[5-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-fluoro-6-methylimino-1,2-dihydropyrimidin-2-ol.

Molecular Properties

Compound Name3-[5-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-fluoro-6-methylimino-1,2-dihydropyrimidin-2-ol
PubChem CID174244460
Molecular FormulaC20H14Cl2F2N4O2
Molecular Weight451.26 g/mol
Exact Mass450.05
IUPAC Name3-[5-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-fluoro-6-methylimino-1,2-dihydropyrimidin-2-ol
SMILESC/N=C1\NC(O)N(c2nc(-c3ccc(Cl)cc3)oc2-c2ccc(Cl)c(F)c2)C=C1F
InChIInChI=1S/C20H14Cl2F2N4O2/c1-25-17-15(24)9-28(20(29)26-17)18-16(11-4-7-13(22)14(23)8-11)30-19(27-18)10-2-5-12(21)6-3-10/h2-9,20,29H,1H3,(H,25,26)
InChIKeyAOCONQCZAJXMRT-UHFFFAOYSA-N
XLogP4.98
TPSA73.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.26
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-(4-chloro-3-fluorophenyl)-2-(4-cyclopropylpyrimidin-2-yl)-1,3-oxazol-4-yl]-4-cyclopropylpyrimidin-2-one
CID 177328857
3-[5-(3,4-difluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-6-(methylamino)-1,6-dihydropyrimidin-2-one
CID 171098811
1-[5-(4-chloro-3-fluorophenyl)-2-(6-methyl-2-pyridinyl)-1,3-oxazol-4-yl]-5-methyl-4-methylsulfanylpyrimidin-2-one
CID 177328805
1-[5-(4-chloro-3-fluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-4-(trideuteriomethylamino)pyrimidin-2-one
CID 171098750
2-chloro-5-(4-chloro-3-fluorophenyl)-1,3,4-oxadiazole
CID 107996197
5-bromo-1-[5-(4-chloro-3-fluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
CID 171098763
1-[5-(4-chloro-3-fluorophenyl)-2H-triazol-4-yl]-N-methylmethanimine
CID 146557487
7-[5-(4-chloro-3-fluorophenyl)-2-(8-fluoroquinolin-3-yl)-1,3-oxazol-4-yl]-5,6-dihydro-1,7-naphthyridin-8-one
CID 171098869
[2-[5-(4-chloro-3-fluorophenyl)-4-(4-cyclopropyl-2-oxopyrimidin-1-yl)-1,3-oxazol-2-yl]-5-methylpyrazolo[1,5-a]pyrimidin-7-yl]methyl methanesulfonate
CID 177328702
N-[[5-(4-chloro-3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 104879940
5-(4-chlorophenyl)-4-(4-methoxyphenyl)-2-phenyl-1,3-oxazole
CID 139183533
ethyl 2-[5-(4-chloro-3-fluorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-1,3-oxazol-4-yl]acetate
CID 59384662

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-fluoro-6-methylimino-1,2-dihydropyrimidin-2-ol?
The IUPAC name of 3-[5-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-fluoro-6-methylimino-1,2-dihydropyrimidin-2-ol (CID 174244460) is 3-[5-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-fluoro-6-methylimino-1,2-dihydropyrimidin-2-ol.
What is the SMILES notation for 3-[5-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-fluoro-6-methylimino-1,2-dihydropyrimidin-2-ol?
The canonical SMILES for 3-[5-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-fluoro-6-methylimino-1,2-dihydropyrimidin-2-ol is C/N=C1\NC(O)N(c2nc(-c3ccc(Cl)cc3)oc2-c2ccc(Cl)c(F)c2)C=C1F.
What is the InChIKey of 3-[5-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-fluoro-6-methylimino-1,2-dihydropyrimidin-2-ol?
The InChIKey is AOCONQCZAJXMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2F2N4O2/c1-25-17-15(24)9-28(20(29)26-17)18-16(11-4-7-13(22)14(23)8-11)30-19(27-18)10-2-5-12(21)6-3-10/h2-9,20,29H,1H3,(H,25,26).
What are the key properties of 3-[5-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-fluoro-6-methylimino-1,2-dihydropyrimidin-2-ol?
3-[5-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-fluoro-6-methylimino-1,2-dihydropyrimidin-2-ol has a molecular weight of 451.26 g/mol, XLogP of 4.98, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chloro-3-fluorophenyl)-2-(4-chlorophenyl)-1,3-oxazol-4-yl]-5-fluoro-6-methylimino-1,2-dihydropyrimidin-2-ol is sourced from PubChem (CID 174244460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).