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

C21H20N4O4 — CID 58486114

IUPAC3-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCc1ccc2oc(=O)n(Cc3cccc(-c4ncc(OCCCO)cn4)c3)c2n1
InChIInChI=1S/C21H20N4O4/c1-14-6-7-18-20(24-14)25(21(27)29-18)13-15-4-2-5-16(10-15)19-22-11-17(12-23-19)28-9-3-8-26/h2,4-7,10-12,26H,3,8-9,13H2,1H3
InChIKeyBNVSTRLGVQRBNU-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.56
Rot. Bonds7

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

3-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one (PubChem CID 58486114) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one.

Molecular Properties

Compound Name3-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one
PubChem CID58486114
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Name3-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one
SMILESCc1ccc2oc(=O)n(Cc3cccc(-c4ncc(OCCCO)cn4)c3)c2n1
InChIInChI=1S/C21H20N4O4/c1-14-6-7-18-20(24-14)25(21(27)29-18)13-15-4-2-5-16(10-15)19-22-11-17(12-23-19)28-9-3-8-26/h2,4-7,10-12,26H,3,8-9,13H2,1H3
InChIKeyBNVSTRLGVQRBNU-UHFFFAOYSA-N
XLogP2.56
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
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-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one?
The IUPAC name of 3-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one (CID 58486114) is 3-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one.
What is the SMILES notation for 3-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one?
The canonical SMILES for 3-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one is Cc1ccc2oc(=O)n(Cc3cccc(-c4ncc(OCCCO)cn4)c3)c2n1.
What is the InChIKey of 3-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one?
The InChIKey is BNVSTRLGVQRBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-14-6-7-18-20(24-14)25(21(27)29-18)13-15-4-2-5-16(10-15)19-22-11-17(12-23-19)28-9-3-8-26/h2,4-7,10-12,26H,3,8-9,13H2,1H3.
What are the key properties of 3-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one?
3-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one has a molecular weight of 392.42 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-(3-hydroxypropoxy)pyrimidin-2-yl]phenyl]methyl]-5-methyl-[1,3]oxazolo[4,5-b]pyridin-2-one is sourced from PubChem (CID 58486114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).