1-[[4-(5-hydroxypentoxy)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one

C23H27N3O4 — CID 170763267

IUPAC1-[[4-(5-hydroxypentoxy)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2ncccn2)cc(=O)n1Cc1ccc(OCCCCCO)cc1
InChIInChI=1S/C23H27N3O4/c1-18-14-21(30-17-22-24-10-5-11-25-22)15-23(28)26(18)16-19-6-8-20(9-7-19)29-13-4-2-3-12-27/h5-11,14-15,27H,2-4,12-13,16-17H2,1H3
InChIKeyHVTKRKOJMNRFDD-UHFFFAOYSA-N
MW409.49 g/mol
LogP3.12
Rot. Bonds11

About 1-[[4-(5-hydroxypentoxy)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one

1-[[4-(5-hydroxypentoxy)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (PubChem CID 170763267) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 1-[[4-(5-hydroxypentoxy)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.

Molecular Properties

Compound Name1-[[4-(5-hydroxypentoxy)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
PubChem CID170763267
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name1-[[4-(5-hydroxypentoxy)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one
SMILESCc1cc(OCc2ncccn2)cc(=O)n1Cc1ccc(OCCCCCO)cc1
InChIInChI=1S/C23H27N3O4/c1-18-14-21(30-17-22-24-10-5-11-25-22)15-23(28)26(18)16-19-6-8-20(9-7-19)29-13-4-2-3-12-27/h5-11,14-15,27H,2-4,12-13,16-17H2,1H3
InChIKeyHVTKRKOJMNRFDD-UHFFFAOYSA-N
XLogP3.12
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-[[4-(5-hydroxypentoxy)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The IUPAC name of 1-[[4-(5-hydroxypentoxy)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one (CID 170763267) is 1-[[4-(5-hydroxypentoxy)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one.
What is the SMILES notation for 1-[[4-(5-hydroxypentoxy)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The canonical SMILES for 1-[[4-(5-hydroxypentoxy)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is Cc1cc(OCc2ncccn2)cc(=O)n1Cc1ccc(OCCCCCO)cc1.
What is the InChIKey of 1-[[4-(5-hydroxypentoxy)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
The InChIKey is HVTKRKOJMNRFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-18-14-21(30-17-22-24-10-5-11-25-22)15-23(28)26(18)16-19-6-8-20(9-7-19)29-13-4-2-3-12-27/h5-11,14-15,27H,2-4,12-13,16-17H2,1H3.
What are the key properties of 1-[[4-(5-hydroxypentoxy)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one?
1-[[4-(5-hydroxypentoxy)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one has a molecular weight of 409.49 g/mol, XLogP of 3.12, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(5-hydroxypentoxy)phenyl]methyl]-6-methyl-4-(pyrimidin-2-ylmethoxy)pyridin-2-one is sourced from PubChem (CID 170763267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).