3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one

C22H23N5O3 — CID 58485971

IUPAC3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4cccnc43)c2)nc1
InChIInChI=1S/C22H23N5O3/c1-26(2)10-5-11-29-18-13-24-20(25-14-18)17-7-3-6-16(12-17)15-27-21-19(30-22(27)28)8-4-9-23-21/h3-4,6-9,12-14H,5,10-11,15H2,1-2H3
InChIKeyOKLIWMXGGZRSGJ-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.83
Rot. Bonds8

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

3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 58485971) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID58485971
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4cccnc43)c2)nc1
InChIInChI=1S/C22H23N5O3/c1-26(2)10-5-11-29-18-13-24-20(25-14-18)17-7-3-6-16(12-17)15-27-21-19(30-22(27)28)8-4-9-23-21/h3-4,6-9,12-14H,5,10-11,15H2,1-2H3
InChIKeyOKLIWMXGGZRSGJ-UHFFFAOYSA-N
XLogP2.83
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 58485971) is 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is CN(C)CCCOc1cnc(-c2cccc(Cn3c(=O)oc4cccnc43)c2)nc1.
What is the InChIKey of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is OKLIWMXGGZRSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-26(2)10-5-11-29-18-13-24-20(25-14-18)17-7-3-6-16(12-17)15-27-21-19(30-22(27)28)8-4-9-23-21/h3-4,6-9,12-14H,5,10-11,15H2,1-2H3.
What are the key properties of 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 405.46 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-[3-(dimethylamino)propoxy]pyrimidin-2-yl]phenyl]methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 58485971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).