ethyl 6-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propylphenoxy]hexanoate

C22H32N4O3 — CID 44531044

IUPACethyl 6-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propylphenoxy]hexanoate
SMILESCCCc1cc(Cc2cnc(N)nc2N)ccc1OCCCCCC(=O)OCC
InChIInChI=1S/C22H32N4O3/c1-3-8-17-13-16(14-18-15-25-22(24)26-21(18)23)10-11-19(17)29-12-7-5-6-9-20(27)28-4-2/h10-11,13,15H,3-9,12,14H2,1-2H3,(H4,23,24,25,26)
InChIKeyATPZNCOLPWBHPM-UHFFFAOYSA-N
MW400.52 g/mol
LogP3.69
Rot. Bonds12

About ethyl 6-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propylphenoxy]hexanoate

ethyl 6-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propylphenoxy]hexanoate (PubChem CID 44531044) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is ethyl 6-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propylphenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propylphenoxy]hexanoate
PubChem CID44531044
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Nameethyl 6-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propylphenoxy]hexanoate
SMILESCCCc1cc(Cc2cnc(N)nc2N)ccc1OCCCCCC(=O)OCC
InChIInChI=1S/C22H32N4O3/c1-3-8-17-13-16(14-18-15-25-22(24)26-21(18)23)10-11-19(17)29-12-7-5-6-9-20(27)28-4-2/h10-11,13,15H,3-9,12,14H2,1-2H3,(H4,23,24,25,26)
InChIKeyATPZNCOLPWBHPM-UHFFFAOYSA-N
XLogP3.69
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
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 ethyl 6-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propylphenoxy]hexanoate?
The IUPAC name of ethyl 6-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propylphenoxy]hexanoate (CID 44531044) is ethyl 6-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propylphenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propylphenoxy]hexanoate?
The canonical SMILES for ethyl 6-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propylphenoxy]hexanoate is CCCc1cc(Cc2cnc(N)nc2N)ccc1OCCCCCC(=O)OCC.
What is the InChIKey of ethyl 6-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propylphenoxy]hexanoate?
The InChIKey is ATPZNCOLPWBHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3/c1-3-8-17-13-16(14-18-15-25-22(24)26-21(18)23)10-11-19(17)29-12-7-5-6-9-20(27)28-4-2/h10-11,13,15H,3-9,12,14H2,1-2H3,(H4,23,24,25,26).
What are the key properties of ethyl 6-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propylphenoxy]hexanoate?
ethyl 6-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propylphenoxy]hexanoate has a molecular weight of 400.52 g/mol, XLogP of 3.69, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-propylphenoxy]hexanoate is sourced from PubChem (CID 44531044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).