3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)propanamide

C21H16ClFN4O4 — CID 50759236

IUPAC3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)propanamide
SMILESCOc1ccc(Cl)c(-c2noc3ncn(CCC(=O)Nc4ccccc4F)c(=O)c23)c1
InChIInChI=1S/C21H16ClFN4O4/c1-30-12-6-7-14(22)13(10-12)19-18-20(31-26-19)24-11-27(21(18)29)9-8-17(28)25-16-5-3-2-4-15(16)23/h2-7,10-11H,8-9H2,1H3,(H,25,28)
InChIKeyLPZHZLKSYXHSPJ-UHFFFAOYSA-N
MW442.83 g/mol
LogP3.88
Rot. Bonds6

About 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)propanamide

3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 50759236) has the molecular formula C21H16ClFN4O4 and a molecular weight of 442.83 g/mol. Its IUPAC name is 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)propanamide
PubChem CID50759236
Molecular FormulaC21H16ClFN4O4
Molecular Weight442.83 g/mol
Exact Mass442.08
IUPAC Name3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)propanamide
SMILESCOc1ccc(Cl)c(-c2noc3ncn(CCC(=O)Nc4ccccc4F)c(=O)c23)c1
InChIInChI=1S/C21H16ClFN4O4/c1-30-12-6-7-14(22)13(10-12)19-18-20(31-26-19)24-11-27(21(18)29)9-8-17(28)25-16-5-3-2-4-15(16)23/h2-7,10-11H,8-9H2,1H3,(H,25,28)
InChIKeyLPZHZLKSYXHSPJ-UHFFFAOYSA-N
XLogP3.88
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.83
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)propanamide
CID 50759253
3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-phenylethyl)propanamide
CID 50759283
3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxyphenyl)propanamide
CID 46279980
3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 46279993
N-(2-fluorophenyl)-3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46280042
N-(4-chloro-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 46280000
N-(4-bromo-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 50759173
ethyl 4-[3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzoate
CID 50759204
N-(2-ethoxyphenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 50759165
N-(5-chloro-2-methylphenyl)-2-[3-(2-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 22581179
N-(2,5-dimethylphenyl)-2-[3-(2-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46358070
3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(2-fluorophenyl)propanamide
CID 50827325

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)propanamide?
The IUPAC name of 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)propanamide (CID 50759236) is 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)propanamide.
What is the SMILES notation for 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)propanamide?
The canonical SMILES for 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)propanamide is COc1ccc(Cl)c(-c2noc3ncn(CCC(=O)Nc4ccccc4F)c(=O)c23)c1.
What is the InChIKey of 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)propanamide?
The InChIKey is LPZHZLKSYXHSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O4/c1-30-12-6-7-14(22)13(10-12)19-18-20(31-26-19)24-11-27(21(18)29)9-8-17(28)25-16-5-3-2-4-15(16)23/h2-7,10-11H,8-9H2,1H3,(H,25,28).
What are the key properties of 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)propanamide?
3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 442.83 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 50759236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).