butyl 2-[3-[[(4-pyrimidin-5-ylphenyl)methylamino]methyl]phenoxy]acetate

C24H27N3O3 — CID 150827658

IUPACbutyl 2-[3-[[(4-pyrimidin-5-ylphenyl)methylamino]methyl]phenoxy]acetate
SMILESCCCCOC(=O)COc1cccc(CNCc2ccc(-c3cncnc3)cc2)c1
InChIInChI=1S/C24H27N3O3/c1-2-3-11-29-24(28)17-30-23-6-4-5-20(12-23)14-25-13-19-7-9-21(10-8-19)22-15-26-18-27-16-22/h4-10,12,15-16,18,25H,2-3,11,13-14,17H2,1H3
InChIKeyKLGQTHVEXRIEEJ-UHFFFAOYSA-N
MW405.50 g/mol
LogP4.16
Rot. Bonds11

About butyl 2-[3-[[(4-pyrimidin-5-ylphenyl)methylamino]methyl]phenoxy]acetate

butyl 2-[3-[[(4-pyrimidin-5-ylphenyl)methylamino]methyl]phenoxy]acetate (PubChem CID 150827658) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is butyl 2-[3-[[(4-pyrimidin-5-ylphenyl)methylamino]methyl]phenoxy]acetate.

Molecular Properties

Compound Namebutyl 2-[3-[[(4-pyrimidin-5-ylphenyl)methylamino]methyl]phenoxy]acetate
PubChem CID150827658
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Namebutyl 2-[3-[[(4-pyrimidin-5-ylphenyl)methylamino]methyl]phenoxy]acetate
SMILESCCCCOC(=O)COc1cccc(CNCc2ccc(-c3cncnc3)cc2)c1
InChIInChI=1S/C24H27N3O3/c1-2-3-11-29-24(28)17-30-23-6-4-5-20(12-23)14-25-13-19-7-9-21(10-8-19)22-15-26-18-27-16-22/h4-10,12,15-16,18,25H,2-3,11,13-14,17H2,1H3
InChIKeyKLGQTHVEXRIEEJ-UHFFFAOYSA-N
XLogP4.16
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-[3-[[(4-pyrimidin-5-ylphenyl)methylamino]methyl]phenoxy]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-butoxyphenyl)-N-(pyridin-3-ylmethyl)methanamine
CID 39369735
N-[(3-butoxyphenyl)methyl]ethanamine
CID 43278316
tert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate
CID 54174241
butyl 2-(3-fluorophenoxy)acetate
CID 60644291
1-(3-butoxyphenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 54804115
1-(3-ethoxyphenyl)-N-(pyrimidin-5-ylmethyl)methanamine
CID 62760835
methyl 2-[3-(ethylaminomethyl)phenoxy]acetate
CID 60882225
propyl 2-(3-ethylphenoxy)acetate
CID 71628037
butyl 2-(3-acetamidophenoxy)acetate
CID 54941709
ethyl 2-[(3-propoxyphenyl)methylamino]acetate
CID 54901935
1-(4-fluorophenyl)-N-[(3-pentoxyphenyl)methyl]methanamine
CID 54803922
methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate
CID 54144555

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-[[(4-pyrimidin-5-ylphenyl)methylamino]methyl]phenoxy]acetate?
The IUPAC name of butyl 2-[3-[[(4-pyrimidin-5-ylphenyl)methylamino]methyl]phenoxy]acetate (CID 150827658) is butyl 2-[3-[[(4-pyrimidin-5-ylphenyl)methylamino]methyl]phenoxy]acetate.
What is the SMILES notation for butyl 2-[3-[[(4-pyrimidin-5-ylphenyl)methylamino]methyl]phenoxy]acetate?
The canonical SMILES for butyl 2-[3-[[(4-pyrimidin-5-ylphenyl)methylamino]methyl]phenoxy]acetate is CCCCOC(=O)COc1cccc(CNCc2ccc(-c3cncnc3)cc2)c1.
What is the InChIKey of butyl 2-[3-[[(4-pyrimidin-5-ylphenyl)methylamino]methyl]phenoxy]acetate?
The InChIKey is KLGQTHVEXRIEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-2-3-11-29-24(28)17-30-23-6-4-5-20(12-23)14-25-13-19-7-9-21(10-8-19)22-15-26-18-27-16-22/h4-10,12,15-16,18,25H,2-3,11,13-14,17H2,1H3.
What are the key properties of butyl 2-[3-[[(4-pyrimidin-5-ylphenyl)methylamino]methyl]phenoxy]acetate?
butyl 2-[3-[[(4-pyrimidin-5-ylphenyl)methylamino]methyl]phenoxy]acetate has a molecular weight of 405.50 g/mol, XLogP of 4.16, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-[[(4-pyrimidin-5-ylphenyl)methylamino]methyl]phenoxy]acetate is sourced from PubChem (CID 150827658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).