N-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]acetamide

C19H13BrN4O2 — CID 22632293

IUPACN-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]acetamide
SMILESCC(=O)Nc1nccc(-c2ccc3noc(-c4cccc(Br)c4)c3c2)n1
InChIInChI=1S/C19H13BrN4O2/c1-11(25)22-19-21-8-7-16(23-19)12-5-6-17-15(10-12)18(26-24-17)13-3-2-4-14(20)9-13/h2-10H,1H3,(H,21,22,23,25)
InChIKeyGMCRYAURBSNYMN-UHFFFAOYSA-N
MW409.24 g/mol
LogP4.67
Rot. Bonds3

About N-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]acetamide

N-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]acetamide (PubChem CID 22632293) has the molecular formula C19H13BrN4O2 and a molecular weight of 409.24 g/mol. Its IUPAC name is N-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]acetamide
PubChem CID22632293
Molecular FormulaC19H13BrN4O2
Molecular Weight409.24 g/mol
Exact Mass408.02
IUPAC NameN-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]acetamide
SMILESCC(=O)Nc1nccc(-c2ccc3noc(-c4cccc(Br)c4)c3c2)n1
InChIInChI=1S/C19H13BrN4O2/c1-11(25)22-19-21-8-7-16(23-19)12-5-6-17-15(10-12)18(26-24-17)13-3-2-4-14(20)9-13/h2-10H,1H3,(H,21,22,23,25)
InChIKeyGMCRYAURBSNYMN-UHFFFAOYSA-N
XLogP4.67
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.24
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-3-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]urea
CID 10207177
N-(4-fluorophenyl)-4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-amine
CID 10134485
4-[[4-(3-phenyl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 10114338
4-[[4-(3-pyridin-3-yl-2,1-benzoxazol-5-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 10366169
[3-[3-[5-(2-aminopyrimidin-4-yl)-2,1-benzoxazol-3-yl]phenyl]phenyl]methanol
CID 10271945
3-[4-(3-bromophenyl)pyrimidin-2-yl]-2,2-dimethylpropanoic acid
CID 116900061
N-[4-[3-[4-[3-(hydroxymethyl)piperidin-1-yl]phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-yl]furan-2-carboxamide
CID 10228489
4-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,1-benzoxazol-5-yl]pyrimidin-2-amine
CID 10221563
3-(2-hydrazinylpyrimidin-4-yl)benzoic acid
CID 127031221
N-(4-acetamidophenyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 7465275
N-(4-methyl-2-pyridinyl)-3-phenyl-2,1-benzoxazole-5-carboxamide
CID 24538064
N-(3-acetylphenyl)-3-(4-fluorophenyl)-2,1-benzoxazole-5-carboxamide
CID 46350554

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]acetamide?
The IUPAC name of N-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]acetamide (CID 22632293) is N-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]acetamide.
What is the SMILES notation for N-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]acetamide?
The canonical SMILES for N-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]acetamide is CC(=O)Nc1nccc(-c2ccc3noc(-c4cccc(Br)c4)c3c2)n1.
What is the InChIKey of N-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]acetamide?
The InChIKey is GMCRYAURBSNYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN4O2/c1-11(25)22-19-21-8-7-16(23-19)12-5-6-17-15(10-12)18(26-24-17)13-3-2-4-14(20)9-13/h2-10H,1H3,(H,21,22,23,25).
What are the key properties of N-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]acetamide?
N-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]acetamide has a molecular weight of 409.24 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(3-bromophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 22632293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).