4-N-[3-(3-aminopropoxy)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine

C25H49N5O — CID 5276807

IUPAC4-N-[3-(3-aminopropoxy)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine
SMILESCCCCCCCCNc1nc(C)c(CCCCCC)c(NCCCOCCCN)n1
InChIInChI=1S/C25H49N5O/c1-4-6-8-10-11-13-18-28-25-29-22(3)23(16-12-9-7-5-2)24(30-25)27-19-15-21-31-20-14-17-26/h4-21,26H2,1-3H3,(H2,27,28,29,30)
InChIKeyUUMOTEYNZOJNQB-UHFFFAOYSA-N
MW435.70 g/mol
LogP5.85
Rot. Bonds21

About 4-N-[3-(3-aminopropoxy)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine

4-N-[3-(3-aminopropoxy)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine (PubChem CID 5276807) has the molecular formula C25H49N5O and a molecular weight of 435.70 g/mol. Its IUPAC name is 4-N-[3-(3-aminopropoxy)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(3-aminopropoxy)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine
PubChem CID5276807
Molecular FormulaC25H49N5O
Molecular Weight435.70 g/mol
Exact Mass435.39
IUPAC Name4-N-[3-(3-aminopropoxy)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine
SMILESCCCCCCCCNc1nc(C)c(CCCCCC)c(NCCCOCCCN)n1
InChIInChI=1S/C25H49N5O/c1-4-6-8-10-11-13-18-28-25-29-22(3)23(16-12-9-7-5-2)24(30-25)27-19-15-21-31-20-14-17-26/h4-21,26H2,1-3H3,(H2,27,28,29,30)
InChIKeyUUMOTEYNZOJNQB-UHFFFAOYSA-N
XLogP5.85
TPSA85.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.70
LogP ≤ 55.85
H-Bond Donors ≤ 53
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 4-N-[3-(3-aminopropoxy)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(3-aminopropoxy)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine (CID 5276807) is 4-N-[3-(3-aminopropoxy)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(3-aminopropoxy)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(3-aminopropoxy)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine is CCCCCCCCNc1nc(C)c(CCCCCC)c(NCCCOCCCN)n1.
What is the InChIKey of 4-N-[3-(3-aminopropoxy)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine?
The InChIKey is UUMOTEYNZOJNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49N5O/c1-4-6-8-10-11-13-18-28-25-29-22(3)23(16-12-9-7-5-2)24(30-25)27-19-15-21-31-20-14-17-26/h4-21,26H2,1-3H3,(H2,27,28,29,30).
What are the key properties of 4-N-[3-(3-aminopropoxy)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine?
4-N-[3-(3-aminopropoxy)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine has a molecular weight of 435.70 g/mol, XLogP of 5.85, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(3-aminopropoxy)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine is sourced from PubChem (CID 5276807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).