3-[3-(4-fluorophenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide

C22H19FN4O3 — CID 50827277

IUPAC3-[3-(4-fluorophenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCn2cnc3c(-c4ccc(F)cc4)noc3c2=O)cc1
InChIInChI=1S/C22H19FN4O3/c1-14-2-4-15(5-3-14)12-24-18(28)10-11-27-13-25-20-19(26-30-21(20)22(27)29)16-6-8-17(23)9-7-16/h2-9,13H,10-12H2,1H3,(H,24,28)
InChIKeyZIWKUZBLCWHCAS-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.21
Rot. Bonds6

About 3-[3-(4-fluorophenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide

3-[3-(4-fluorophenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 50827277) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-[3-(4-fluorophenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-fluorophenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide
PubChem CID50827277
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name3-[3-(4-fluorophenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCn2cnc3c(-c4ccc(F)cc4)noc3c2=O)cc1
InChIInChI=1S/C22H19FN4O3/c1-14-2-4-15(5-3-14)12-24-18(28)10-11-27-13-25-20-19(26-30-21(20)22(27)29)16-6-8-17(23)9-7-16/h2-9,13H,10-12H2,1H3,(H,24,28)
InChIKeyZIWKUZBLCWHCAS-UHFFFAOYSA-N
XLogP3.21
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-methylphenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide
CID 50826975
N-[(4-methylphenyl)methyl]-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide
CID 50827110
N-[(3-chlorophenyl)methyl]-3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]propanamide
CID 46384169
3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide
CID 46384176
3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)propanamide
CID 50827337
3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(2-fluorophenyl)propanamide
CID 50827325
N-[(2-chlorophenyl)methyl]-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide
CID 50826993
3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(4-sulfamoylphenyl)propanamide
CID 46384177
N-[(4-fluorophenyl)methyl]-3-[1-(4-methylphenyl)-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16883143
3-(5,6-dimethyl-4-oxofuro[2,3-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 53024199
N-(2-methoxy-5-methylphenyl)-3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)propanamide
CID 50827167
3-(7-oxo-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-6-yl)-N-(1-phenylethyl)propanamide
CID 50827199

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-fluorophenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of 3-[3-(4-fluorophenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide (CID 50827277) is 3-[3-(4-fluorophenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[3-(4-fluorophenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-[3-(4-fluorophenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)CCn2cnc3c(-c4ccc(F)cc4)noc3c2=O)cc1.
What is the InChIKey of 3-[3-(4-fluorophenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is ZIWKUZBLCWHCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-14-2-4-15(5-3-14)12-24-18(28)10-11-27-13-25-20-19(26-30-21(20)22(27)29)16-6-8-17(23)9-7-16/h2-9,13H,10-12H2,1H3,(H,24,28).
What are the key properties of 3-[3-(4-fluorophenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide?
3-[3-(4-fluorophenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 406.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-fluorophenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 50827277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).