methyl 4-[2-[4-(butylamino)-2-methylpyrimidin-5-yl]oxyethoxy]-3-methoxybenzoate

C20H27N3O5 — CID 134569339

IUPACmethyl 4-[2-[4-(butylamino)-2-methylpyrimidin-5-yl]oxyethoxy]-3-methoxybenzoate
SMILESCCCCNc1nc(C)ncc1OCCOc1ccc(C(=O)OC)cc1OC
InChIInChI=1S/C20H27N3O5/c1-5-6-9-21-19-18(13-22-14(2)23-19)28-11-10-27-16-8-7-15(20(24)26-4)12-17(16)25-3/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,21,22,23)
InChIKeyZJQJUDMSVLIUCA-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.25
Rot. Bonds11

About methyl 4-[2-[4-(butylamino)-2-methylpyrimidin-5-yl]oxyethoxy]-3-methoxybenzoate

methyl 4-[2-[4-(butylamino)-2-methylpyrimidin-5-yl]oxyethoxy]-3-methoxybenzoate (PubChem CID 134569339) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl 4-[2-[4-(butylamino)-2-methylpyrimidin-5-yl]oxyethoxy]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-(butylamino)-2-methylpyrimidin-5-yl]oxyethoxy]-3-methoxybenzoate
PubChem CID134569339
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Namemethyl 4-[2-[4-(butylamino)-2-methylpyrimidin-5-yl]oxyethoxy]-3-methoxybenzoate
SMILESCCCCNc1nc(C)ncc1OCCOc1ccc(C(=O)OC)cc1OC
InChIInChI=1S/C20H27N3O5/c1-5-6-9-21-19-18(13-22-14(2)23-19)28-11-10-27-16-8-7-15(20(24)26-4)12-17(16)25-3/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,21,22,23)
InChIKeyZJQJUDMSVLIUCA-UHFFFAOYSA-N
XLogP3.25
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[2-[4-(butylamino)-2-methylpyrimidin-5-yl]oxyethoxy]-3-methoxybenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(butylamino)-2-methylpyrimidin-5-yl]oxyethoxy]-3-methoxybenzoate?
The IUPAC name of methyl 4-[2-[4-(butylamino)-2-methylpyrimidin-5-yl]oxyethoxy]-3-methoxybenzoate (CID 134569339) is methyl 4-[2-[4-(butylamino)-2-methylpyrimidin-5-yl]oxyethoxy]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-[2-[4-(butylamino)-2-methylpyrimidin-5-yl]oxyethoxy]-3-methoxybenzoate?
The canonical SMILES for methyl 4-[2-[4-(butylamino)-2-methylpyrimidin-5-yl]oxyethoxy]-3-methoxybenzoate is CCCCNc1nc(C)ncc1OCCOc1ccc(C(=O)OC)cc1OC.
What is the InChIKey of methyl 4-[2-[4-(butylamino)-2-methylpyrimidin-5-yl]oxyethoxy]-3-methoxybenzoate?
The InChIKey is ZJQJUDMSVLIUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-5-6-9-21-19-18(13-22-14(2)23-19)28-11-10-27-16-8-7-15(20(24)26-4)12-17(16)25-3/h7-8,12-13H,5-6,9-11H2,1-4H3,(H,21,22,23).
What are the key properties of methyl 4-[2-[4-(butylamino)-2-methylpyrimidin-5-yl]oxyethoxy]-3-methoxybenzoate?
methyl 4-[2-[4-(butylamino)-2-methylpyrimidin-5-yl]oxyethoxy]-3-methoxybenzoate has a molecular weight of 389.45 g/mol, XLogP of 3.25, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-(butylamino)-2-methylpyrimidin-5-yl]oxyethoxy]-3-methoxybenzoate is sourced from PubChem (CID 134569339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).