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

C23H28N4O3 — CID 11361827

IUPAC5-[[4-[3-(3-phenoxypropoxy)propoxy]phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2ccc(OCCCOCCCOc3ccccc3)cc2)c(N)n1
InChIInChI=1S/C23H28N4O3/c24-22-19(17-26-23(25)27-22)16-18-8-10-21(11-9-18)30-15-5-13-28-12-4-14-29-20-6-2-1-3-7-20/h1-3,6-11,17H,4-5,12-16H2,(H4,24,25,26,27)
InChIKeyGCDMUIJWDKAKCU-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.49
Rot. Bonds12

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

5-[[4-[3-(3-phenoxypropoxy)propoxy]phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 11361827) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 5-[[4-[3-(3-phenoxypropoxy)propoxy]phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[4-[3-(3-phenoxypropoxy)propoxy]phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID11361827
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name5-[[4-[3-(3-phenoxypropoxy)propoxy]phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1ncc(Cc2ccc(OCCCOCCCOc3ccccc3)cc2)c(N)n1
InChIInChI=1S/C23H28N4O3/c24-22-19(17-26-23(25)27-22)16-18-8-10-21(11-9-18)30-15-5-13-28-12-4-14-29-20-6-2-1-3-7-20/h1-3,6-11,17H,4-5,12-16H2,(H4,24,25,26,27)
InChIKeyGCDMUIJWDKAKCU-UHFFFAOYSA-N
XLogP3.49
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[[4-[3-(3-phenoxypropoxy)propoxy]phenyl]methyl]pyrimidine-2,4-diamine 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 5-[[4-[3-(3-phenoxypropoxy)propoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[4-[3-(3-phenoxypropoxy)propoxy]phenyl]methyl]pyrimidine-2,4-diamine (CID 11361827) is 5-[[4-[3-(3-phenoxypropoxy)propoxy]phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[4-[3-(3-phenoxypropoxy)propoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[4-[3-(3-phenoxypropoxy)propoxy]phenyl]methyl]pyrimidine-2,4-diamine is Nc1ncc(Cc2ccc(OCCCOCCCOc3ccccc3)cc2)c(N)n1.
What is the InChIKey of 5-[[4-[3-(3-phenoxypropoxy)propoxy]phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is GCDMUIJWDKAKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c24-22-19(17-26-23(25)27-22)16-18-8-10-21(11-9-18)30-15-5-13-28-12-4-14-29-20-6-2-1-3-7-20/h1-3,6-11,17H,4-5,12-16H2,(H4,24,25,26,27).
What are the key properties of 5-[[4-[3-(3-phenoxypropoxy)propoxy]phenyl]methyl]pyrimidine-2,4-diamine?
5-[[4-[3-(3-phenoxypropoxy)propoxy]phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 408.50 g/mol, XLogP of 3.49, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(3-phenoxypropoxy)propoxy]phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 11361827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).