4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine

C26H42FN5 — CID 19142409

IUPAC4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Nc2ccc(F)cc2)c1N
InChIInChI=1S/C26H42FN5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-29-25-24(28)26(31-21-30-25)32-23-18-16-22(27)17-19-23/h16-19,21H,2-15,20,28H2,1H3,(H2,29,30,31,32)
InChIKeyXWIRIRYSPAJREZ-UHFFFAOYSA-N
MW443.66 g/mol
LogP7.83
Rot. Bonds18

About 4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine

4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine (PubChem CID 19142409) has the molecular formula C26H42FN5 and a molecular weight of 443.66 g/mol. Its IUPAC name is 4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
PubChem CID19142409
Molecular FormulaC26H42FN5
Molecular Weight443.66 g/mol
Exact Mass443.34
IUPAC Name4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Nc2ccc(F)cc2)c1N
InChIInChI=1S/C26H42FN5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-29-25-24(28)26(31-21-30-25)32-23-18-16-22(27)17-19-23/h16-19,21H,2-15,20,28H2,1H3,(H2,29,30,31,32)
InChIKeyXWIRIRYSPAJREZ-UHFFFAOYSA-N
XLogP7.83
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.66
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate
CID 19142413
6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine
CID 22539974
4-N,6-N-bis(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19148988
4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 22544934
4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19142378
4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine
CID 19135400
4-N-hexadecyl-6-hydrazinylpyrimidine-4,5-diamine
CID 19142423
4-fluoro-N-heptylaniline
CID 43129312
methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate
CID 19134865
4-N-(5-chloro-2-pyridinyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 19142392
6-N-hexadecyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 19142376
6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544891

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine (CID 19142409) is 4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine is CCCCCCCCCCCCCCCCNc1ncnc(Nc2ccc(F)cc2)c1N.
What is the InChIKey of 4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine?
The InChIKey is XWIRIRYSPAJREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42FN5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-29-25-24(28)26(31-21-30-25)32-23-18-16-22(27)17-19-23/h16-19,21H,2-15,20,28H2,1H3,(H2,29,30,31,32).
What are the key properties of 4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine?
4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine has a molecular weight of 443.66 g/mol, XLogP of 7.83, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 19142409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).