1-[5-(4-chloro-3-fluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-4-(trideuteriomethylamino)pyrimidin-2-one

C21H15ClF2N4O2 — CID 171098750

IUPAC1-[5-(4-chloro-3-fluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-4-(trideuteriomethylamino)pyrimidin-2-one
SMILES[2H]C([2H])([2H])Nc1nc(=O)n(-c2nc(-c3cccc(C)c3)oc2-c2ccc(Cl)c(F)c2)cc1F
InChIInChI=1S/C21H15ClF2N4O2/c1-11-4-3-5-13(8-11)20-27-19(28-10-16(24)18(25-2)26-21(28)29)17(30-20)12-6-7-14(22)15(23)9-12/h3-10H,1-2H3,(H,25,26,29)/i2D3
InChIKeyJTHMFEDVMZXPPR-BMSJAHLVSA-N
MW431.84 g/mol
LogP4.84
Rot. Bonds5

About 1-[5-(4-chloro-3-fluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-4-(trideuteriomethylamino)pyrimidin-2-one

1-[5-(4-chloro-3-fluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-4-(trideuteriomethylamino)pyrimidin-2-one (PubChem CID 171098750) has the molecular formula C21H15ClF2N4O2 and a molecular weight of 431.84 g/mol. Its IUPAC name is 1-[5-(4-chloro-3-fluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-4-(trideuteriomethylamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-[5-(4-chloro-3-fluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-4-(trideuteriomethylamino)pyrimidin-2-one
PubChem CID171098750
Molecular FormulaC21H15ClF2N4O2
Molecular Weight431.84 g/mol
Exact Mass431.10
IUPAC Name1-[5-(4-chloro-3-fluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-4-(trideuteriomethylamino)pyrimidin-2-one
SMILES[2H]C([2H])([2H])Nc1nc(=O)n(-c2nc(-c3cccc(C)c3)oc2-c2ccc(Cl)c(F)c2)cc1F
InChIInChI=1S/C21H15ClF2N4O2/c1-11-4-3-5-13(8-11)20-27-19(28-10-16(24)18(25-2)26-21(28)29)17(30-20)12-6-7-14(22)15(23)9-12/h3-10H,1-2H3,(H,25,26,29)/i2D3
InChIKeyJTHMFEDVMZXPPR-BMSJAHLVSA-N
XLogP4.84
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.84
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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)-2-(6-methyl-2-pyridinyl)-1,3-oxazol-4-yl]-5-methyl-4-methylsulfanylpyrimidin-2-one
CID 177328805
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-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidine-2,4-dione
CID 171098868
4-anilino-1-(2,5-diphenyl-1,3-oxazol-4-yl)-5-methylpyrimidin-2-one
CID 3297198
1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]-4-(1,2,4-triazol-1-yl)pyrimidin-2-one
CID 171099108
1-[5-(4-chloro-3-fluorophenyl)-2-(4-cyclopropylpyrimidin-2-yl)-1,3-oxazol-4-yl]-4-cyclopropylpyrimidin-2-one
CID 177328857
[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
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
N-(3-chloro-4-fluorophenyl)-4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 30708774
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
4-(5-chloro-6-fluoro-1,3-benzoxazol-2-yl)-2-methylaniline
CID 82720762

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-3-fluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-4-(trideuteriomethylamino)pyrimidin-2-one?
The IUPAC name of 1-[5-(4-chloro-3-fluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-4-(trideuteriomethylamino)pyrimidin-2-one (CID 171098750) is 1-[5-(4-chloro-3-fluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-4-(trideuteriomethylamino)pyrimidin-2-one.
What is the SMILES notation for 1-[5-(4-chloro-3-fluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-4-(trideuteriomethylamino)pyrimidin-2-one?
The canonical SMILES for 1-[5-(4-chloro-3-fluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-4-(trideuteriomethylamino)pyrimidin-2-one is [2H]C([2H])([2H])Nc1nc(=O)n(-c2nc(-c3cccc(C)c3)oc2-c2ccc(Cl)c(F)c2)cc1F.
What is the InChIKey of 1-[5-(4-chloro-3-fluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-4-(trideuteriomethylamino)pyrimidin-2-one?
The InChIKey is JTHMFEDVMZXPPR-BMSJAHLVSA-N. The full InChI is InChI=1S/C21H15ClF2N4O2/c1-11-4-3-5-13(8-11)20-27-19(28-10-16(24)18(25-2)26-21(28)29)17(30-20)12-6-7-14(22)15(23)9-12/h3-10H,1-2H3,(H,25,26,29)/i2D3.
What are the key properties of 1-[5-(4-chloro-3-fluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-4-(trideuteriomethylamino)pyrimidin-2-one?
1-[5-(4-chloro-3-fluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-4-(trideuteriomethylamino)pyrimidin-2-one has a molecular weight of 431.84 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloro-3-fluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-4-(trideuteriomethylamino)pyrimidin-2-one is sourced from PubChem (CID 171098750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).