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

C22H13BrClFN6O2 — CID 171098763

IUPAC5-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
SMILESCc1cccc(-c2nc(-n3cc(Br)c(-n4cncn4)nc3=O)c(-c3ccc(Cl)c(F)c3)o2)c1
InChIInChI=1S/C22H13BrClFN6O2/c1-12-3-2-4-14(7-12)21-28-20(18(33-21)13-5-6-16(24)17(25)8-13)30-9-15(23)19(29-22(30)32)31-11-26-10-27-31/h2-11H,1H3
InChIKeyXVKHKLVHUVGQLO-UHFFFAOYSA-N
MW527.74 g/mol
LogP5.00
Rot. Bonds4

About 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

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 (PubChem CID 171098763) has the molecular formula C22H13BrClFN6O2 and a molecular weight of 527.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID171098763
Molecular FormulaC22H13BrClFN6O2
Molecular Weight527.74 g/mol
Exact Mass526.00
IUPAC Name5-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
SMILESCc1cccc(-c2nc(-n3cc(Br)c(-n4cncn4)nc3=O)c(-c3ccc(Cl)c(F)c3)o2)c1
InChIInChI=1S/C22H13BrClFN6O2/c1-12-3-2-4-14(7-12)21-28-20(18(33-21)13-5-6-16(24)17(25)8-13)30-9-15(23)19(29-22(30)32)31-11-26-10-27-31/h2-11H,1H3
InChIKeyXVKHKLVHUVGQLO-UHFFFAOYSA-N
XLogP5.00
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.74
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(-c2nc(-n3cc(Br)c(-n4cncn4)nc3=O)c(-c3ccc(Cl)c(F)c3)o2)c1.
What is the InChIKey of 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?
The InChIKey is XVKHKLVHUVGQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrClFN6O2/c1-12-3-2-4-14(7-12)21-28-20(18(33-21)13-5-6-16(24)17(25)8-13)30-9-15(23)19(29-22(30)32)31-11-26-10-27-31/h2-11H,1H3.
What are the key properties of 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?
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 has a molecular weight of 527.74 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171098763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).