6-N-hexadecyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine

C28H47N5 — CID 19142422

IUPAC6-N-hexadecyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(NCc2ccc(C)cc2)c1N
InChIInChI=1S/C28H47N5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-27-26(29)28(33-23-32-27)31-22-25-19-17-24(2)18-20-25/h17-20,23H,3-16,21-22,29H2,1-2H3,(H2,30,31,32,33)
InChIKeyJVGWDZAYQFFWGO-UHFFFAOYSA-N
MW453.72 g/mol
LogP7.87
Rot. Bonds19

About 6-N-hexadecyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine

6-N-hexadecyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine (PubChem CID 19142422) has the molecular formula C28H47N5 and a molecular weight of 453.72 g/mol. Its IUPAC name is 6-N-hexadecyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-hexadecyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
PubChem CID19142422
Molecular FormulaC28H47N5
Molecular Weight453.72 g/mol
Exact Mass453.38
IUPAC Name6-N-hexadecyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(NCc2ccc(C)cc2)c1N
InChIInChI=1S/C28H47N5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-27-26(29)28(33-23-32-27)31-22-25-19-17-24(2)18-20-25/h17-20,23H,3-16,21-22,29H2,1-2H3,(H2,30,31,32,33)
InChIKeyJVGWDZAYQFFWGO-UHFFFAOYSA-N
XLogP7.87
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.72
LogP ≤ 57.87
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

6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19134877
6-methyl-5-[(4-methylphenyl)methyl]-N-octylpyrimidin-4-amine
CID 143373114
4-N-[(4-methylphenyl)methyl]-6-N-(2-phenylethyl)pyrimidine-4,5,6-triamine
CID 19138067
4-N-hexadecyl-6-hydrazinylpyrimidine-4,5-diamine
CID 19142423
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 22541634
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541698
4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 19142409
6-N-[(4-methylphenyl)methyl]-4-N-pyridin-2-ylpyrimidine-4,5,6-triamine
CID 19146976
6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine
CID 22539974
6-N-ethyl-5-methyl-4-N-octylpyrimidine-4,6-diamine
CID 115565379
4-N-hexadecyl-6-phenylsulfanylpyrimidine-4,5-diamine
CID 19142416
6-N-[(4-methylphenyl)methyl]-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19147571

Frequently Asked Questions

What is the IUPAC name of 6-N-hexadecyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-hexadecyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine (CID 19142422) is 6-N-hexadecyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-hexadecyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-hexadecyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine is CCCCCCCCCCCCCCCCNc1ncnc(NCc2ccc(C)cc2)c1N.
What is the InChIKey of 6-N-hexadecyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine?
The InChIKey is JVGWDZAYQFFWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-27-26(29)28(33-23-32-27)31-22-25-19-17-24(2)18-20-25/h17-20,23H,3-16,21-22,29H2,1-2H3,(H2,30,31,32,33).
What are the key properties of 6-N-hexadecyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine?
6-N-hexadecyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine has a molecular weight of 453.72 g/mol, XLogP of 7.87, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-hexadecyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19142422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).