ethyl 4-[4-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]benzoate

C24H28N4O4 — CID 177378762

IUPACethyl 4-[4-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCCCOc3c(N)nc(N)nc3CC)cc2)cc1
InChIInChI=1S/C24H28N4O4/c1-3-20-21(22(25)28-24(26)27-20)32-15-5-14-31-19-12-10-17(11-13-19)16-6-8-18(9-7-16)23(29)30-4-2/h6-13H,3-5,14-15H2,1-2H3,(H4,25,26,27,28)
InChIKeyUJIGCJXGPGPAHE-UHFFFAOYSA-N
MW436.51 g/mol
LogP3.89
Rot. Bonds10

About ethyl 4-[4-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]benzoate

ethyl 4-[4-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]benzoate (PubChem CID 177378762) has the molecular formula C24H28N4O4 and a molecular weight of 436.51 g/mol. Its IUPAC name is ethyl 4-[4-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]benzoate
PubChem CID177378762
Molecular FormulaC24H28N4O4
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Nameethyl 4-[4-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(OCCCOc3c(N)nc(N)nc3CC)cc2)cc1
InChIInChI=1S/C24H28N4O4/c1-3-20-21(22(25)28-24(26)27-20)32-15-5-14-31-19-12-10-17(11-13-19)16-6-8-18(9-7-16)23(29)30-4-2/h6-13H,3-5,14-15H2,1-2H3,(H4,25,26,27,28)
InChIKeyUJIGCJXGPGPAHE-UHFFFAOYSA-N
XLogP3.89
TPSA122.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[4-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]benzoate 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

5-[3-[4-(4-chlorophenyl)phenoxy]propoxy]-6-ethylpyrimidine-2,4-diamine
CID 12803793
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
ethyl 4-[4-(4-methylpentoxy)phenyl]benzoate
CID 139312454
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
ethyl 4-(3-fluoropropoxy)benzoate
CID 81106633
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-[2-(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethoxy]benzoate
CID 67755865
ethyl 4-[3-(2-methoxyethoxy)propoxy]benzoate
CID 103408920
6-(4-ethoxycarbonylphenoxy)hexylboronic acid
CID 71507401
ethyl 4-[4-(4-ethenylphenoxy)butoxy]benzoate
CID 102095927

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]benzoate?
The IUPAC name of ethyl 4-[4-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]benzoate (CID 177378762) is ethyl 4-[4-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(OCCCOc3c(N)nc(N)nc3CC)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]benzoate?
The InChIKey is UJIGCJXGPGPAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4/c1-3-20-21(22(25)28-24(26)27-20)32-15-5-14-31-19-12-10-17(11-13-19)16-6-8-18(9-7-16)23(29)30-4-2/h6-13H,3-5,14-15H2,1-2H3,(H4,25,26,27,28).
What are the key properties of ethyl 4-[4-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]benzoate?
ethyl 4-[4-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]benzoate has a molecular weight of 436.51 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)oxypropoxy]phenyl]benzoate is sourced from PubChem (CID 177378762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).