N-[3-(3-bromophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-(2-chloro-6-fluorophenyl)acetamide

C21H13BrClFN4O2 — CID 67198142

IUPACN-[3-(3-bromophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-(2-chloro-6-fluorophenyl)acetamide
SMILESO=C(Cc1c(F)cccc1Cl)Nc1onc(-c2cccc(Br)c2)c1-c1ccncn1
InChIInChI=1S/C21H13BrClFN4O2/c22-13-4-1-3-12(9-13)20-19(17-7-8-25-11-26-17)21(30-28-20)27-18(29)10-14-15(23)5-2-6-16(14)24/h1-9,11H,10H2,(H,27,29)
InChIKeyUUBZZWVIJSKOMZ-UHFFFAOYSA-N
MW487.72 g/mol
LogP5.53
Rot. Bonds5

About N-[3-(3-bromophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-(2-chloro-6-fluorophenyl)acetamide

N-[3-(3-bromophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-(2-chloro-6-fluorophenyl)acetamide (PubChem CID 67198142) has the molecular formula C21H13BrClFN4O2 and a molecular weight of 487.72 g/mol. Its IUPAC name is N-[3-(3-bromophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-(2-chloro-6-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[3-(3-bromophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-(2-chloro-6-fluorophenyl)acetamide
PubChem CID67198142
Molecular FormulaC21H13BrClFN4O2
Molecular Weight487.72 g/mol
Exact Mass485.99
IUPAC NameN-[3-(3-bromophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-(2-chloro-6-fluorophenyl)acetamide
SMILESO=C(Cc1c(F)cccc1Cl)Nc1onc(-c2cccc(Br)c2)c1-c1ccncn1
InChIInChI=1S/C21H13BrClFN4O2/c22-13-4-1-3-12(9-13)20-19(17-7-8-25-11-26-17)21(30-28-20)27-18(29)10-14-15(23)5-2-6-16(14)24/h1-9,11H,10H2,(H,27,29)
InChIKeyUUBZZWVIJSKOMZ-UHFFFAOYSA-N
XLogP5.53
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.72
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(3-bromophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-(3-methoxyphenyl)acetamide
CID 67197265
2-(2,3-dichlorophenyl)-N-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]acetamide
CID 69498283
2-(2,3-difluorophenyl)-N-[3-(3-methylphenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]acetamide
CID 69498294
2-(2-fluorophenyl)-N-[3-(3-methoxyphenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]acetamide
CID 67194633
2-(2-chlorophenyl)-N-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]acetamide
CID 25005874
N-[3-(4-chloro-3-methylphenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-(2-chlorophenyl)acetamide
CID 67194634
2-phenyl-N-[4-pyrimidin-4-yl-3-(3,4,5-trifluorophenyl)-1,2-oxazol-5-yl]acetamide
CID 67196351
N-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-(3-fluorophenyl)acetamide
CID 67197551
2-(2-chlorophenyl)-N-[3-(2-chlorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]acetamide
CID 67198674
2-(2,4-difluorophenyl)-N-[3-(2,4-difluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]acetamide
CID 67195580
2-(2-chlorophenyl)-N-[3-(4-ethoxyphenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]acetamide
CID 67197839
2-(2,5-dimethylphenyl)-N-[3-(4-fluoro-3-methylphenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]acetamide
CID 67196038

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-bromophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-(2-chloro-6-fluorophenyl)acetamide?
The IUPAC name of N-[3-(3-bromophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-(2-chloro-6-fluorophenyl)acetamide (CID 67198142) is N-[3-(3-bromophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-(2-chloro-6-fluorophenyl)acetamide.
What is the SMILES notation for N-[3-(3-bromophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-(2-chloro-6-fluorophenyl)acetamide?
The canonical SMILES for N-[3-(3-bromophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-(2-chloro-6-fluorophenyl)acetamide is O=C(Cc1c(F)cccc1Cl)Nc1onc(-c2cccc(Br)c2)c1-c1ccncn1.
What is the InChIKey of N-[3-(3-bromophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-(2-chloro-6-fluorophenyl)acetamide?
The InChIKey is UUBZZWVIJSKOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13BrClFN4O2/c22-13-4-1-3-12(9-13)20-19(17-7-8-25-11-26-17)21(30-28-20)27-18(29)10-14-15(23)5-2-6-16(14)24/h1-9,11H,10H2,(H,27,29).
What are the key properties of N-[3-(3-bromophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-(2-chloro-6-fluorophenyl)acetamide?
N-[3-(3-bromophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-(2-chloro-6-fluorophenyl)acetamide has a molecular weight of 487.72 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-bromophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-2-(2-chloro-6-fluorophenyl)acetamide is sourced from PubChem (CID 67198142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).