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

C26H51N5 — CID 5276776

IUPAC4-N-[3-(diethylamino)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine
SMILESCCCCCCCCNc1nc(C)c(CCCCCC)c(NCCCN(CC)CC)n1
InChIInChI=1S/C26H51N5/c1-6-10-12-14-15-17-20-28-26-29-23(5)24(19-16-13-11-7-2)25(30-26)27-21-18-22-31(8-3)9-4/h6-22H2,1-5H3,(H2,27,28,29,30)
InChIKeyORRJEVBRIHZKDZ-UHFFFAOYSA-N
MW433.73 g/mol
LogP6.82
Rot. Bonds20

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

4-N-[3-(diethylamino)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine (PubChem CID 5276776) has the molecular formula C26H51N5 and a molecular weight of 433.73 g/mol. Its IUPAC name is 4-N-[3-(diethylamino)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(diethylamino)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine
PubChem CID5276776
Molecular FormulaC26H51N5
Molecular Weight433.73 g/mol
Exact Mass433.41
IUPAC Name4-N-[3-(diethylamino)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine
SMILESCCCCCCCCNc1nc(C)c(CCCCCC)c(NCCCN(CC)CC)n1
InChIInChI=1S/C26H51N5/c1-6-10-12-14-15-17-20-28-26-29-23(5)24(19-16-13-11-7-2)25(30-26)27-21-18-22-31(8-3)9-4/h6-22H2,1-5H3,(H2,27,28,29,30)
InChIKeyORRJEVBRIHZKDZ-UHFFFAOYSA-N
XLogP6.82
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.73
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(diethylamino)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(diethylamino)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine (CID 5276776) is 4-N-[3-(diethylamino)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(diethylamino)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(diethylamino)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine is CCCCCCCCNc1nc(C)c(CCCCCC)c(NCCCN(CC)CC)n1.
What is the InChIKey of 4-N-[3-(diethylamino)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine?
The InChIKey is ORRJEVBRIHZKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51N5/c1-6-10-12-14-15-17-20-28-26-29-23(5)24(19-16-13-11-7-2)25(30-26)27-21-18-22-31(8-3)9-4/h6-22H2,1-5H3,(H2,27,28,29,30).
What are the key properties of 4-N-[3-(diethylamino)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine?
4-N-[3-(diethylamino)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine has a molecular weight of 433.73 g/mol, XLogP of 6.82, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(diethylamino)propyl]-5-hexyl-6-methyl-2-N-octylpyrimidine-2,4-diamine is sourced from PubChem (CID 5276776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).