methyl 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridine-5-carboxylate

C24H25N5O5 — CID 58486033

IUPACmethyl 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2oc(=O)n(Cc3cccc(-c4ncc(OCCCN(C)C)cn4)c3)c2n1
InChIInChI=1S/C24H25N5O5/c1-28(2)10-5-11-33-18-13-25-21(26-14-18)17-7-4-6-16(12-17)15-29-22-20(34-24(29)31)9-8-19(27-22)23(30)32-3/h4,6-9,12-14H,5,10-11,15H2,1-3H3
InChIKeyGDUKXMWAAWYYPJ-UHFFFAOYSA-N
MW463.49 g/mol
LogP2.61
Rot. Bonds9

About methyl 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridine-5-carboxylate

methyl 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridine-5-carboxylate (PubChem CID 58486033) has the molecular formula C24H25N5O5 and a molecular weight of 463.49 g/mol. Its IUPAC name is methyl 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridine-5-carboxylate
PubChem CID58486033
Molecular FormulaC24H25N5O5
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Namemethyl 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc2oc(=O)n(Cc3cccc(-c4ncc(OCCCN(C)C)cn4)c3)c2n1
InChIInChI=1S/C24H25N5O5/c1-28(2)10-5-11-33-18-13-25-21(26-14-18)17-7-4-6-16(12-17)15-29-22-20(34-24(29)31)9-8-19(27-22)23(30)32-3/h4,6-9,12-14H,5,10-11,15H2,1-3H3
InChIKeyGDUKXMWAAWYYPJ-UHFFFAOYSA-N
XLogP2.61
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 methyl 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridine-5-carboxylate?
The IUPAC name of methyl 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridine-5-carboxylate (CID 58486033) is methyl 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridine-5-carboxylate is COC(=O)c1ccc2oc(=O)n(Cc3cccc(-c4ncc(OCCCN(C)C)cn4)c3)c2n1.
What is the InChIKey of methyl 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridine-5-carboxylate?
The InChIKey is GDUKXMWAAWYYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5/c1-28(2)10-5-11-33-18-13-25-21(26-14-18)17-7-4-6-16(12-17)15-29-22-20(34-24(29)31)9-8-19(27-22)23(30)32-3/h4,6-9,12-14H,5,10-11,15H2,1-3H3.
What are the key properties of methyl 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridine-5-carboxylate?
methyl 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridine-5-carboxylate has a molecular weight of 463.49 g/mol, XLogP of 2.61, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-2-oxo-[1,3]oxazolo[4,5-b]pyridine-5-carboxylate is sourced from PubChem (CID 58486033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).