2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide

C21H17ClN4O3 — CID 46350111

IUPAC2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(Cn1cnc2onc(-c3ccc(Cl)cc3)c2c1=O)NCCc1ccccc1
InChIInChI=1S/C21H17ClN4O3/c22-16-8-6-15(7-9-16)19-18-20(29-25-19)24-13-26(21(18)28)12-17(27)23-11-10-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H,23,27)
InChIKeyAAHLNOXVTDDKNJ-UHFFFAOYSA-N
MW408.85 g/mol
LogP3.06
Rot. Bonds6

About 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide

2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide (PubChem CID 46350111) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide
PubChem CID46350111
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide
SMILESO=C(Cn1cnc2onc(-c3ccc(Cl)cc3)c2c1=O)NCCc1ccccc1
InChIInChI=1S/C21H17ClN4O3/c22-16-8-6-15(7-9-16)19-18-20(29-25-19)24-13-26(21(18)28)12-17(27)23-11-10-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H,23,27)
InChIKeyAAHLNOXVTDDKNJ-UHFFFAOYSA-N
XLogP3.06
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide
CID 46358067
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 22334767
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46350114
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 46350148
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 20922469
2-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxyethyl)acetamide
CID 20922429
3-(4-chlorophenyl)-5-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 129219680
N-[(3-chlorophenyl)methyl]-2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46358114
N-(5-chloro-2-methoxyphenyl)-2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46350116
N-(3-chlorophenyl)-2-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46358080
3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)propanamide
CID 50759283
2-[2-(4-chlorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]-N-(2-phenylethyl)acetamide
CID 16957045

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide (CID 46350111) is 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide is O=C(Cn1cnc2onc(-c3ccc(Cl)cc3)c2c1=O)NCCc1ccccc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is AAHLNOXVTDDKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c22-16-8-6-15(7-9-16)19-18-20(29-25-19)24-13-26(21(18)28)12-17(27)23-11-10-14-4-2-1-3-5-14/h1-9,13H,10-12H2,(H,23,27).
What are the key properties of 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide?
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 408.85 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 46350111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).