3-[5-(3,4-difluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-6-(methylamino)-1,6-dihydropyrimidin-2-one

C21H17F3N4O2 — CID 171098811

IUPAC3-[5-(3,4-difluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-6-(methylamino)-1,6-dihydropyrimidin-2-one
SMILESCNC1NC(=O)N(c2nc(-c3cccc(C)c3)oc2-c2ccc(F)c(F)c2)C=C1F
InChIInChI=1S/C21H17F3N4O2/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/h3-10,18,25H,1-2H3,(H,26,29)
InChIKeyCAUKYYUBYXDHSY-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.48
Rot. Bonds4

About 3-[5-(3,4-difluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-6-(methylamino)-1,6-dihydropyrimidin-2-one

3-[5-(3,4-difluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-6-(methylamino)-1,6-dihydropyrimidin-2-one (PubChem CID 171098811) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 3-[5-(3,4-difluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-6-(methylamino)-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name3-[5-(3,4-difluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-6-(methylamino)-1,6-dihydropyrimidin-2-one
PubChem CID171098811
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name3-[5-(3,4-difluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-6-(methylamino)-1,6-dihydropyrimidin-2-one
SMILESCNC1NC(=O)N(c2nc(-c3cccc(C)c3)oc2-c2ccc(F)c(F)c2)C=C1F
InChIInChI=1S/C21H17F3N4O2/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/h3-10,18,25H,1-2H3,(H,26,29)
InChIKeyCAUKYYUBYXDHSY-UHFFFAOYSA-N
XLogP4.48
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-(4-chloro-3-fluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-4-(trideuteriomethylamino)pyrimidin-2-one
CID 171098750
1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidine-2,4-dione
CID 171098868
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
methanol;1-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidine-4-carbaldehyde
CID 162740997
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
(5R)-5-(4-fluorophenyl)-2-(3-methylphenyl)-5,6-dihydro-[1,2,4]triazolo[5,1-b][1,3]thiazin-7-one
CID 7160452
ethane;4-ethyl-5-methyl-2-(3-methylphenyl)-1,3-oxazole
CID 142936057
2-[2-(3,4-difluorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol
CID 82220028
5-(3,4-difluorophenyl)-N-[(3-methylphenyl)methyl]-1,2-oxazole-4-carboxamide
CID 110647969
(3S,8aS)-3-methyl-2-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165424792
5-methyl-2-(3-methylphenyl)-N-[(4-methylphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 122175359
2-[4-methyl-2-(3-methylphenyl)-1,3-oxazol-5-yl]acetic acid
CID 82128606

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,4-difluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-6-(methylamino)-1,6-dihydropyrimidin-2-one?
The IUPAC name of 3-[5-(3,4-difluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-6-(methylamino)-1,6-dihydropyrimidin-2-one (CID 171098811) is 3-[5-(3,4-difluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-6-(methylamino)-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 3-[5-(3,4-difluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-6-(methylamino)-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 3-[5-(3,4-difluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-6-(methylamino)-1,6-dihydropyrimidin-2-one is CNC1NC(=O)N(c2nc(-c3cccc(C)c3)oc2-c2ccc(F)c(F)c2)C=C1F.
What is the InChIKey of 3-[5-(3,4-difluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-6-(methylamino)-1,6-dihydropyrimidin-2-one?
The InChIKey is CAUKYYUBYXDHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/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/h3-10,18,25H,1-2H3,(H,26,29).
What are the key properties of 3-[5-(3,4-difluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-6-(methylamino)-1,6-dihydropyrimidin-2-one?
3-[5-(3,4-difluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-6-(methylamino)-1,6-dihydropyrimidin-2-one has a molecular weight of 414.39 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,4-difluorophenyl)-2-(3-methylphenyl)-1,3-oxazol-4-yl]-5-fluoro-6-(methylamino)-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 171098811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).