5-[[3-ethoxy-4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine

C22H26N4O2 — CID 11234309

IUPAC5-[[3-ethoxy-4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCc1ccccc1
InChIInChI=1S/C22H26N4O2/c1-2-27-20-14-17(13-18-15-25-22(24)26-21(18)23)10-11-19(20)28-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,14-15H,2,6,9,12-13H2,1H3,(H4,23,24,25,26)
InChIKeyOHQPQKOHTUXQLT-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.64
Rot. Bonds9

About 5-[[3-ethoxy-4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine

5-[[3-ethoxy-4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 11234309) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 5-[[3-ethoxy-4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3-ethoxy-4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID11234309
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name5-[[3-ethoxy-4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCc1ccccc1
InChIInChI=1S/C22H26N4O2/c1-2-27-20-14-17(13-18-15-25-22(24)26-21(18)23)10-11-19(20)28-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,14-15H,2,6,9,12-13H2,1H3,(H4,23,24,25,26)
InChIKeyOHQPQKOHTUXQLT-UHFFFAOYSA-N
XLogP3.64
TPSA96.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-[[3-ethoxy-4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3-ethoxy-4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 11234309) is 5-[[3-ethoxy-4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3-ethoxy-4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3-ethoxy-4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine is CCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCc1ccccc1.
What is the InChIKey of 5-[[3-ethoxy-4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is OHQPQKOHTUXQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-2-27-20-14-17(13-18-15-25-22(24)26-21(18)23)10-11-19(20)28-12-6-9-16-7-4-3-5-8-16/h3-5,7-8,10-11,14-15H,2,6,9,12-13H2,1H3,(H4,23,24,25,26).
What are the key properties of 5-[[3-ethoxy-4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
5-[[3-ethoxy-4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 378.48 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-ethoxy-4-(3-phenylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11234309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).