N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(2-methylpyrimidin-4-yl)aniline

C21H17ClN4O — CID 46444035

IUPACN-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(2-methylpyrimidin-4-yl)aniline
SMILESCc1nccc(-c2cccc(NCc3ncc(-c4cccc(Cl)c4)o3)c2)n1
InChIInChI=1S/C21H17ClN4O/c1-14-23-9-8-19(26-14)15-4-3-7-18(11-15)24-13-21-25-12-20(27-21)16-5-2-6-17(22)10-16/h2-12,24H,13H2,1H3
InChIKeyWJCHDUXLBVSDRR-UHFFFAOYSA-N
MW376.85 g/mol
LogP5.37
Rot. Bonds5

About N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(2-methylpyrimidin-4-yl)aniline

N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(2-methylpyrimidin-4-yl)aniline (PubChem CID 46444035) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(2-methylpyrimidin-4-yl)aniline.

Molecular Properties

Compound NameN-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(2-methylpyrimidin-4-yl)aniline
PubChem CID46444035
Molecular FormulaC21H17ClN4O
Molecular Weight376.85 g/mol
Exact Mass376.11
IUPAC NameN-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(2-methylpyrimidin-4-yl)aniline
SMILESCc1nccc(-c2cccc(NCc3ncc(-c4cccc(Cl)c4)o3)c2)n1
InChIInChI=1S/C21H17ClN4O/c1-14-23-9-8-19(26-14)15-4-3-7-18(11-15)24-13-21-25-12-20(27-21)16-5-2-6-17(22)10-16/h2-12,24H,13H2,1H3
InChIKeyWJCHDUXLBVSDRR-UHFFFAOYSA-N
XLogP5.37
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.85
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(2-methylpyrimidin-4-yl)aniline?
The IUPAC name of N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(2-methylpyrimidin-4-yl)aniline (CID 46444035) is N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(2-methylpyrimidin-4-yl)aniline.
What is the SMILES notation for N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(2-methylpyrimidin-4-yl)aniline?
The canonical SMILES for N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(2-methylpyrimidin-4-yl)aniline is Cc1nccc(-c2cccc(NCc3ncc(-c4cccc(Cl)c4)o3)c2)n1.
What is the InChIKey of N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(2-methylpyrimidin-4-yl)aniline?
The InChIKey is WJCHDUXLBVSDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O/c1-14-23-9-8-19(26-14)15-4-3-7-18(11-15)24-13-21-25-12-20(27-21)16-5-2-6-17(22)10-16/h2-12,24H,13H2,1H3.
What are the key properties of N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(2-methylpyrimidin-4-yl)aniline?
N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(2-methylpyrimidin-4-yl)aniline has a molecular weight of 376.85 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-(2-methylpyrimidin-4-yl)aniline is sourced from PubChem (CID 46444035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).