3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethylphenyl)propanamide

C22H18F2N4O3 — CID 50759175

IUPAC3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)CCn2cnc3onc(-c4cc(F)cc(F)c4)c3c2=O)cc1
InChIInChI=1S/C22H18F2N4O3/c1-2-13-3-5-17(6-4-13)26-18(29)7-8-28-12-25-21-19(22(28)30)20(27-31-21)14-9-15(23)11-16(24)10-14/h3-6,9-12H,2,7-8H2,1H3,(H,26,29)
InChIKeyJKONIWMSYGJDQH-UHFFFAOYSA-N
MW424.41 g/mol
LogP3.92
Rot. Bonds6

About 3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethylphenyl)propanamide

3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethylphenyl)propanamide (PubChem CID 50759175) has the molecular formula C22H18F2N4O3 and a molecular weight of 424.41 g/mol. Its IUPAC name is 3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethylphenyl)propanamide.

Molecular Properties

Compound Name3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethylphenyl)propanamide
PubChem CID50759175
Molecular FormulaC22H18F2N4O3
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)CCn2cnc3onc(-c4cc(F)cc(F)c4)c3c2=O)cc1
InChIInChI=1S/C22H18F2N4O3/c1-2-13-3-5-17(6-4-13)26-18(29)7-8-28-12-25-21-19(22(28)30)20(27-31-21)14-9-15(23)11-16(24)10-14/h3-6,9-12H,2,7-8H2,1H3,(H,26,29)
InChIKeyJKONIWMSYGJDQH-UHFFFAOYSA-N
XLogP3.92
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-ethylphenyl)-3-[3-(4-methylphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46279916
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-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-methylphenyl)acetamide
CID 46358131
3-[3-(4-ethylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-fluorophenyl)propanamide
CID 50827337
3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-propan-2-ylpropanamide
CID 45106689
N-(2-fluorophenyl)-3-[3-(4-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46280042
ethyl 4-[3-[3-(2-chlorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanoylamino]benzoate
CID 50759204
N-(4-chloro-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 46280000
3-[3-(2-chloro-5-methoxyphenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethoxyphenyl)propanamide
CID 50759253
N-(4-bromo-2-fluorophenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 50759173
N-[(2-bromophenyl)methyl]-3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 46279875
N-(2-ethoxyphenyl)-3-(4-oxo-3-phenyl-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 50759165

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethylphenyl)propanamide?
The IUPAC name of 3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethylphenyl)propanamide (CID 50759175) is 3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethylphenyl)propanamide.
What is the SMILES notation for 3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethylphenyl)propanamide?
The canonical SMILES for 3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethylphenyl)propanamide is CCc1ccc(NC(=O)CCn2cnc3onc(-c4cc(F)cc(F)c4)c3c2=O)cc1.
What is the InChIKey of 3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethylphenyl)propanamide?
The InChIKey is JKONIWMSYGJDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3/c1-2-13-3-5-17(6-4-13)26-18(29)7-8-28-12-25-21-19(22(28)30)20(27-31-21)14-9-15(23)11-16(24)10-14/h3-6,9-12H,2,7-8H2,1H3,(H,26,29).
What are the key properties of 3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethylphenyl)propanamide?
3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethylphenyl)propanamide has a molecular weight of 424.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-difluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-(4-ethylphenyl)propanamide is sourced from PubChem (CID 50759175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).