N-[4-[2-(benzylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-N-(2-chlorophenyl)acetamide

C28H21ClFN5O2 — CID 67196801

IUPACN-[4-[2-(benzylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-N-(2-chlorophenyl)acetamide
SMILESCC(=O)N(c1ccccc1Cl)c1onc(-c2ccc(F)cc2)c1-c1ccnc(NCc2ccccc2)n1
InChIInChI=1S/C28H21ClFN5O2/c1-18(36)35(24-10-6-5-9-22(24)29)27-25(26(34-37-27)20-11-13-21(30)14-12-20)23-15-16-31-28(33-23)32-17-19-7-3-2-4-8-19/h2-16H,17H2,1H3,(H,31,32,33)
InChIKeyQAJIYJQMJXEFKW-UHFFFAOYSA-N
MW513.96 g/mol
LogP6.89
Rot. Bonds7

About N-[4-[2-(benzylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-N-(2-chlorophenyl)acetamide

N-[4-[2-(benzylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-N-(2-chlorophenyl)acetamide (PubChem CID 67196801) has the molecular formula C28H21ClFN5O2 and a molecular weight of 513.96 g/mol. Its IUPAC name is N-[4-[2-(benzylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-N-(2-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[2-(benzylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-N-(2-chlorophenyl)acetamide
PubChem CID67196801
Molecular FormulaC28H21ClFN5O2
Molecular Weight513.96 g/mol
Exact Mass513.14
IUPAC NameN-[4-[2-(benzylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-N-(2-chlorophenyl)acetamide
SMILESCC(=O)N(c1ccccc1Cl)c1onc(-c2ccc(F)cc2)c1-c1ccnc(NCc2ccccc2)n1
InChIInChI=1S/C28H21ClFN5O2/c1-18(36)35(24-10-6-5-9-22(24)29)27-25(26(34-37-27)20-11-13-21(30)14-12-20)23-15-16-31-28(33-23)32-17-19-7-3-2-4-8-19/h2-16H,17H2,1H3,(H,31,32,33)
InChIKeyQAJIYJQMJXEFKW-UHFFFAOYSA-N
XLogP6.89
TPSA84.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.96
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-chlorophenyl)-N-[3-(3,5-dichlorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]acetamide
CID 67197420
N-(2-chlorophenyl)-N-[3-(2,3-difluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]acetamide
CID 67198028
N-[3-(3,5-dichlorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-N-(2-fluorophenyl)acetamide
CID 67196567
N-[3-(4-chlorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-N-(3,5-difluorophenyl)acetamide
CID 67199795
N-[3-(4-fluorophenyl)-4-(2-methoxypyrimidin-4-yl)-1,2-oxazol-5-yl]-2-phenylacetamide
CID 67195743
N-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-N-thiophen-3-ylacetamide
CID 67197595
N-[3-(4-fluorophenyl)-4-pyrimidin-4-yl-1,2-oxazol-5-yl]-N-(3-propoxyphenyl)acetamide
CID 67196204
(4-chlorophenyl)-[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]methanone
CID 10278574
N-benzyl-2-[4-(4-fluorophenyl)-5-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
CID 54263446
5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one
CID 23449918
N-[2-[5-[[2-(2-chlorophenyl)acetyl]amino]-3-(4-fluorophenyl)-1,2-oxazol-4-yl]pyrimidin-4-yl]benzamide
CID 141253549
[4-(4-fluorophenyl)-5-[2-(2-phenylethylamino)pyrimidin-4-yl]triazol-1-yl]-(furan-2-yl)methanone
CID 10226096

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(benzylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-N-(2-chlorophenyl)acetamide?
The IUPAC name of N-[4-[2-(benzylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-N-(2-chlorophenyl)acetamide (CID 67196801) is N-[4-[2-(benzylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-N-(2-chlorophenyl)acetamide.
What is the SMILES notation for N-[4-[2-(benzylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-N-(2-chlorophenyl)acetamide?
The canonical SMILES for N-[4-[2-(benzylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-N-(2-chlorophenyl)acetamide is CC(=O)N(c1ccccc1Cl)c1onc(-c2ccc(F)cc2)c1-c1ccnc(NCc2ccccc2)n1.
What is the InChIKey of N-[4-[2-(benzylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-N-(2-chlorophenyl)acetamide?
The InChIKey is QAJIYJQMJXEFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN5O2/c1-18(36)35(24-10-6-5-9-22(24)29)27-25(26(34-37-27)20-11-13-21(30)14-12-20)23-15-16-31-28(33-23)32-17-19-7-3-2-4-8-19/h2-16H,17H2,1H3,(H,31,32,33).
What are the key properties of N-[4-[2-(benzylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-N-(2-chlorophenyl)acetamide?
N-[4-[2-(benzylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-N-(2-chlorophenyl)acetamide has a molecular weight of 513.96 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(benzylamino)pyrimidin-4-yl]-3-(4-fluorophenyl)-1,2-oxazol-5-yl]-N-(2-chlorophenyl)acetamide is sourced from PubChem (CID 67196801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).