1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidine-2,4-dione

C21H14F3N3O3 — CID 171098868

IUPAC1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidine-2,4-dione
SMILESCc1cccc(-c2nc(-n3ccc(=O)[nH]c3=O)c(-c3ccc(C(F)(F)F)cc3)o2)c1
InChIInChI=1S/C21H14F3N3O3/c1-12-3-2-4-14(11-12)19-26-18(27-10-9-16(28)25-20(27)29)17(30-19)13-5-7-15(8-6-13)21(22,23)24/h2-11H,1H3,(H,25,28,29)
InChIKeyZPAPBBJTIHNTNJ-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.18
Rot. Bonds3

About 1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidine-2,4-dione

1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidine-2,4-dione (PubChem CID 171098868) has the molecular formula C21H14F3N3O3 and a molecular weight of 413.36 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidine-2,4-dione
PubChem CID171098868
Molecular FormulaC21H14F3N3O3
Molecular Weight413.36 g/mol
Exact Mass413.10
IUPAC Name1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidine-2,4-dione
SMILESCc1cccc(-c2nc(-n3ccc(=O)[nH]c3=O)c(-c3ccc(C(F)(F)F)cc3)o2)c1
InChIInChI=1S/C21H14F3N3O3/c1-12-3-2-4-14(11-12)19-26-18(27-10-9-16(28)25-20(27)29)17(30-19)13-5-7-15(8-6-13)21(22,23)24/h2-11H,1H3,(H,25,28,29)
InChIKeyZPAPBBJTIHNTNJ-UHFFFAOYSA-N
XLogP4.18
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidine-2,4-dione (CID 171098868) is 1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidine-2,4-dione is Cc1cccc(-c2nc(-n3ccc(=O)[nH]c3=O)c(-c3ccc(C(F)(F)F)cc3)o2)c1.
What is the InChIKey of 1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidine-2,4-dione?
The InChIKey is ZPAPBBJTIHNTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3/c1-12-3-2-4-14(11-12)19-26-18(27-10-9-16(28)25-20(27)29)17(30-19)13-5-7-15(8-6-13)21(22,23)24/h2-11H,1H3,(H,25,28,29).
What are the key properties of 1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidine-2,4-dione?
1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidine-2,4-dione has a molecular weight of 413.36 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 171098868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).