ethyl 6-[3-[[[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate

C31H39N3O6 — CID 70694678

IUPACethyl 6-[3-[[[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3cnc(OC)nc3OC)cc2)C(C)C)c1
InChIInChI=1S/C31H39N3O6/c1-6-39-28(35)13-8-7-9-18-40-26-12-10-11-23(19-26)21-34(22(2)3)30(36)25-16-14-24(15-17-25)27-20-32-31(38-5)33-29(27)37-4/h10-12,14-17,19-20,22H,6-9,13,18,21H2,1-5H3
InChIKeyBJNBNQOMPQDARC-UHFFFAOYSA-N
MW549.67 g/mol
LogP5.71
Rot. Bonds15

About ethyl 6-[3-[[[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate

ethyl 6-[3-[[[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate (PubChem CID 70694678) has the molecular formula C31H39N3O6 and a molecular weight of 549.67 g/mol. Its IUPAC name is ethyl 6-[3-[[[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[3-[[[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
PubChem CID70694678
Molecular FormulaC31H39N3O6
Molecular Weight549.67 g/mol
Exact Mass549.28
IUPAC Nameethyl 6-[3-[[[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3cnc(OC)nc3OC)cc2)C(C)C)c1
InChIInChI=1S/C31H39N3O6/c1-6-39-28(35)13-8-7-9-18-40-26-12-10-11-23(19-26)21-34(22(2)3)30(36)25-16-14-24(15-17-25)27-20-32-31(38-5)33-29(27)37-4/h10-12,14-17,19-20,22H,6-9,13,18,21H2,1-5H3
InChIKeyBJNBNQOMPQDARC-UHFFFAOYSA-N
XLogP5.71
TPSA100.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-[3-[[[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate 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 ethyl 6-[3-[[[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The IUPAC name of ethyl 6-[3-[[[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate (CID 70694678) is ethyl 6-[3-[[[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[3-[[[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[3-[[[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate is CCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3cnc(OC)nc3OC)cc2)C(C)C)c1.
What is the InChIKey of ethyl 6-[3-[[[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
The InChIKey is BJNBNQOMPQDARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O6/c1-6-39-28(35)13-8-7-9-18-40-26-12-10-11-23(19-26)21-34(22(2)3)30(36)25-16-14-24(15-17-25)27-20-32-31(38-5)33-29(27)37-4/h10-12,14-17,19-20,22H,6-9,13,18,21H2,1-5H3.
What are the key properties of ethyl 6-[3-[[[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate?
ethyl 6-[3-[[[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate has a molecular weight of 549.67 g/mol, XLogP of 5.71, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[[[4-(2,4-dimethoxypyrimidin-5-yl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoate is sourced from PubChem (CID 70694678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).