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

C22H26N4O3 — CID 11383848

IUPAC5-[[3-ethoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCOc1ccccc1
InChIInChI=1S/C22H26N4O3/c1-2-27-20-14-16(13-17-15-25-22(24)26-21(17)23)9-10-19(20)29-12-6-11-28-18-7-4-3-5-8-18/h3-5,7-10,14-15H,2,6,11-13H2,1H3,(H4,23,24,25,26)
InChIKeyQGCOTQUIEYWUEI-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.48
Rot. Bonds10

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

5-[[3-ethoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 11383848) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-[[3-ethoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3-ethoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID11383848
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name5-[[3-ethoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCOc1ccccc1
InChIInChI=1S/C22H26N4O3/c1-2-27-20-14-16(13-17-15-25-22(24)26-21(17)23)9-10-19(20)29-12-6-11-28-18-7-4-3-5-8-18/h3-5,7-10,14-15H,2,6,11-13H2,1H3,(H4,23,24,25,26)
InChIKeyQGCOTQUIEYWUEI-UHFFFAOYSA-N
XLogP3.48
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.48
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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Related Compounds

Trimethoprim
CID 5578
Diaveridine
CID 21453
Iclaprim
CID 213043
Tetroxoprim
CID 65450
Ormetoprim
CID 23418
2,4-Diamino-5-piperonylpyrimidine
CID 26341
5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine
CID 10247560
2,4-Pyrimidinediamine, 5-((3-methoxyphenyl)methyl)-
CID 101067
Trimethoprim lactate
CID 3084396
GW-2580
CID 11617559
4-((2,4-Diamino-5-pyrimidinyl)methyl)-2,6-dimethoxyphenol
CID 10423570
2,4-Pyrimidinediamine, 5-((4-methoxyphenyl)methyl)-
CID 88462

Frequently Asked Questions

What is the IUPAC name of 5-[[3-ethoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3-ethoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine (CID 11383848) is 5-[[3-ethoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3-ethoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3-ethoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine is CCOc1cc(Cc2cnc(N)nc2N)ccc1OCCCOc1ccccc1.
What is the InChIKey of 5-[[3-ethoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is QGCOTQUIEYWUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-2-27-20-14-16(13-17-15-25-22(24)26-21(17)23)9-10-19(20)29-12-6-11-28-18-7-4-3-5-8-18/h3-5,7-10,14-15H,2,6,11-13H2,1H3,(H4,23,24,25,26).
What are the key properties of 5-[[3-ethoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine?
5-[[3-ethoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 394.48 g/mol, XLogP of 3.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-ethoxy-4-(3-phenoxypropoxy)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11383848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).