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

C21H17FN4O4 — CID 46358104

IUPAC2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2cnc3onc(-c4cccc(F)c4)c3c2=O)cc1
InChIInChI=1S/C21H17FN4O4/c1-29-16-7-5-13(6-8-16)10-23-17(27)11-26-12-24-20-18(21(26)28)19(25-30-20)14-3-2-4-15(22)9-14/h2-9,12H,10-11H2,1H3,(H,23,27)
InChIKeyIXIAERAGBDVAFY-UHFFFAOYSA-N
MW408.39 g/mol
LogP2.52
Rot. Bonds6

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

2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 46358104) has the molecular formula C21H17FN4O4 and a molecular weight of 408.39 g/mol. Its IUPAC name is 2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID46358104
Molecular FormulaC21H17FN4O4
Molecular Weight408.39 g/mol
Exact Mass408.12
IUPAC Name2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)Cn2cnc3onc(-c4cccc(F)c4)c3c2=O)cc1
InChIInChI=1S/C21H17FN4O4/c1-29-16-7-5-13(6-8-16)10-23-17(27)11-26-12-24-20-18(21(26)28)19(25-30-20)14-3-2-4-15(22)9-14/h2-9,12H,10-11H2,1H3,(H,23,27)
InChIKeyIXIAERAGBDVAFY-UHFFFAOYSA-N
XLogP2.52
TPSA99.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3-chlorophenyl)methyl]-2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]acetamide
CID 46358114
2-[3-(4-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 46350148
2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-methylphenyl)acetamide
CID 46358131
3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 50759170
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-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(2-methoxyethyl)acetamide
CID 20922429
N-[(2-bromophenyl)methyl]-3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46279875
N-[(4-butoxyphenyl)methyl]-2-[[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide
CID 53107933
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-(6-chloro-4-oxoquinazolin-3-yl)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7587587
N-[[4-(dimethylamino)phenyl]methyl]-2-[[3-(3-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide
CID 53107968
N-[(2,4-dimethoxyphenyl)methyl]-2-[[3-(3-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide
CID 53107928

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide (CID 46358104) is 2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)Cn2cnc3onc(-c4cccc(F)c4)c3c2=O)cc1.
What is the InChIKey of 2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is IXIAERAGBDVAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O4/c1-29-16-7-5-13(6-8-16)10-23-17(27)11-26-12-24-20-18(21(26)28)19(25-30-20)14-3-2-4-15(22)9-14/h2-9,12H,10-11H2,1H3,(H,23,27).
What are the key properties of 2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide?
2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 408.39 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 46358104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).