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

C24H24N4O3 — CID 46384176

IUPAC3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide
SMILESCc1ccc(-c2noc3c(=O)n(CCC(=O)NCCCc4ccccc4)cnc23)cc1
InChIInChI=1S/C24H24N4O3/c1-17-9-11-19(12-10-17)21-22-23(31-27-21)24(30)28(16-26-22)15-13-20(29)25-14-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-12,16H,5,8,13-15H2,1H3,(H,25,29)
InChIKeyNUOVBCKFZSSPSP-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.50
Rot. Bonds8

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

3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide (PubChem CID 46384176) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide
PubChem CID46384176
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide
SMILESCc1ccc(-c2noc3c(=O)n(CCC(=O)NCCCc4ccccc4)cnc23)cc1
InChIInChI=1S/C24H24N4O3/c1-17-9-11-19(12-10-17)21-22-23(31-27-21)24(30)28(16-26-22)15-13-20(29)25-14-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-12,16H,5,8,13-15H2,1H3,(H,25,29)
InChIKeyNUOVBCKFZSSPSP-UHFFFAOYSA-N
XLogP3.50
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide?
The IUPAC name of 3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide (CID 46384176) is 3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide.
What is the SMILES notation for 3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide?
The canonical SMILES for 3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide is Cc1ccc(-c2noc3c(=O)n(CCC(=O)NCCCc4ccccc4)cnc23)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide?
The InChIKey is NUOVBCKFZSSPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-17-9-11-19(12-10-17)21-22-23(31-27-21)24(30)28(16-26-22)15-13-20(29)25-14-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-12,16H,5,8,13-15H2,1H3,(H,25,29).
What are the key properties of 3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide?
3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide has a molecular weight of 416.48 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-7-oxo-[1,2]oxazolo[4,5-d]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide is sourced from PubChem (CID 46384176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).