4-N-[3-[8-ethylhexadecyl(8-octylhexadecyl)amino]propyl]-5-N-methylpyrimidine-4,5-diamine;formic acid

C52H103N5O4 — CID 168924617

IUPAC4-N-[3-[8-ethylhexadecyl(8-octylhexadecyl)amino]propyl]-5-N-methylpyrimidine-4,5-diamine;formic acid
SMILESCCCCCCCCC(CC)CCCCCCCN(CCCCCCCC(CCCCCCCC)CCCCCCCC)CCCNc1ncncc1NC.O=CO.O=CO
InChIInChI=1S/C50H99N5.2CH2O2/c1-6-10-13-16-21-28-36-47(9-4)37-29-24-19-26-33-42-55(44-35-41-53-50-49(51-5)45-52-46-54-50)43-34-27-20-25-32-40-48(38-30-22-17-14-11-7-2)39-31-23-18-15-12-8-3;2*2-1-3/h45-48,51H,6-44H2,1-5H3,(H,52,53,54);2*1H,(H,2,3)
InChIKeyBUMIZTZXRAZDAP-UHFFFAOYSA-N
MW862.43 g/mol
LogP15.60
Rot. Bonds44

About 4-N-[3-[8-ethylhexadecyl(8-octylhexadecyl)amino]propyl]-5-N-methylpyrimidine-4,5-diamine;formic acid

4-N-[3-[8-ethylhexadecyl(8-octylhexadecyl)amino]propyl]-5-N-methylpyrimidine-4,5-diamine;formic acid (PubChem CID 168924617) has the molecular formula C52H103N5O4 and a molecular weight of 862.43 g/mol. Its IUPAC name is 4-N-[3-[8-ethylhexadecyl(8-octylhexadecyl)amino]propyl]-5-N-methylpyrimidine-4,5-diamine;formic acid.

Molecular Properties

Compound Name4-N-[3-[8-ethylhexadecyl(8-octylhexadecyl)amino]propyl]-5-N-methylpyrimidine-4,5-diamine;formic acid
PubChem CID168924617
Molecular FormulaC52H103N5O4
Molecular Weight862.43 g/mol
Exact Mass861.80
IUPAC Name4-N-[3-[8-ethylhexadecyl(8-octylhexadecyl)amino]propyl]-5-N-methylpyrimidine-4,5-diamine;formic acid
SMILESCCCCCCCCC(CC)CCCCCCCN(CCCCCCCC(CCCCCCCC)CCCCCCCC)CCCNc1ncncc1NC.O=CO.O=CO
InChIInChI=1S/C50H99N5.2CH2O2/c1-6-10-13-16-21-28-36-47(9-4)37-29-24-19-26-33-42-55(44-35-41-53-50-49(51-5)45-52-46-54-50)43-34-27-20-25-32-40-48(38-30-22-17-14-11-7-2)39-31-23-18-15-12-8-3;2*2-1-3/h45-48,51H,6-44H2,1-5H3,(H,52,53,54);2*1H,(H,2,3)
InChIKeyBUMIZTZXRAZDAP-UHFFFAOYSA-N
XLogP15.60
TPSA127.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds44
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.43
LogP ≤ 515.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-N-[3-[8-ethylhexadecyl(8-octylhexadecyl)amino]propyl]-5-N-methylpyrimidine-4,5-diamine;formic acid with MolForge

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Related Compounds

3-[3-[8-ethylhexadecyl(8-hexylpentadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione;formic acid
CID 170759347
heptadecan-9-yl 8-[3-[[4-(methylamino)pyrimidin-5-yl]amino]propyl-octylamino]octanoate
CID 168924679
formic acid;3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756914
formaldehyde;formic acid;heptan-1-ol;3-[3-[6-hydroxyhexyl(8-octylhexadecyl)amino]propylamino]-2-(methylamino)-4-methylidenecyclobut-2-en-1-one
CID 170756751
formic acid;N-methyl-N'-(8-methylhexadecyl)-N'-(8-octylhexadecyl)propane-1,3-diamine
CID 170756681
formic acid;methanol;2-[8-octylhexadecyl(tetradecyl)amino]ethanol
CID 170755330
9-methoxyheptadecane;3-methoxyundecane;8-[3-[[3-(methylamino)-4-pyridinyl]amino]propyl-(8-oxooctyl)amino]octanal
CID 156710116
3-[3-[3-(4-ethyldecoxy)propyl-(8-octylhexadecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170755307
3-[3-[8-heptylpentadecyl(10-propyltridecyl)amino]propylamino]-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 170756915
3-(methylamino)-4-[3-[8-methylhexadecyl(8-octylhexadecyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 176570642
2-[octyl(10-pentylpentadecyl)amino]ethanol
CID 170755084
2,2-dimethylpropane;ethene;ethenol;2-[3-[hexadecyl(8-octylhexadecyl)amino]propylamino]-3-methyl-4-methylidenecyclobut-2-en-1-one;methanol;propane
CID 177193972

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-[8-ethylhexadecyl(8-octylhexadecyl)amino]propyl]-5-N-methylpyrimidine-4,5-diamine;formic acid?
The IUPAC name of 4-N-[3-[8-ethylhexadecyl(8-octylhexadecyl)amino]propyl]-5-N-methylpyrimidine-4,5-diamine;formic acid (CID 168924617) is 4-N-[3-[8-ethylhexadecyl(8-octylhexadecyl)amino]propyl]-5-N-methylpyrimidine-4,5-diamine;formic acid.
What is the SMILES notation for 4-N-[3-[8-ethylhexadecyl(8-octylhexadecyl)amino]propyl]-5-N-methylpyrimidine-4,5-diamine;formic acid?
The canonical SMILES for 4-N-[3-[8-ethylhexadecyl(8-octylhexadecyl)amino]propyl]-5-N-methylpyrimidine-4,5-diamine;formic acid is CCCCCCCCC(CC)CCCCCCCN(CCCCCCCC(CCCCCCCC)CCCCCCCC)CCCNc1ncncc1NC.O=CO.O=CO.
What is the InChIKey of 4-N-[3-[8-ethylhexadecyl(8-octylhexadecyl)amino]propyl]-5-N-methylpyrimidine-4,5-diamine;formic acid?
The InChIKey is BUMIZTZXRAZDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H99N5.2CH2O2/c1-6-10-13-16-21-28-36-47(9-4)37-29-24-19-26-33-42-55(44-35-41-53-50-49(51-5)45-52-46-54-50)43-34-27-20-25-32-40-48(38-30-22-17-14-11-7-2)39-31-23-18-15-12-8-3;2*2-1-3/h45-48,51H,6-44H2,1-5H3,(H,52,53,54);2*1H,(H,2,3).
What are the key properties of 4-N-[3-[8-ethylhexadecyl(8-octylhexadecyl)amino]propyl]-5-N-methylpyrimidine-4,5-diamine;formic acid?
4-N-[3-[8-ethylhexadecyl(8-octylhexadecyl)amino]propyl]-5-N-methylpyrimidine-4,5-diamine;formic acid has a molecular weight of 862.43 g/mol, XLogP of 15.60, 44 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[8-ethylhexadecyl(8-octylhexadecyl)amino]propyl]-5-N-methylpyrimidine-4,5-diamine;formic acid is sourced from PubChem (CID 168924617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).