4-N-hexadecyl-6-phenylsulfanylpyrimidine-4,5-diamine

C26H42N4S — CID 19142416

IUPAC4-N-hexadecyl-6-phenylsulfanylpyrimidine-4,5-diamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Sc2ccccc2)c1N
InChIInChI=1S/C26H42N4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28-25-24(27)26(30-22-29-25)31-23-19-16-15-17-20-23/h15-17,19-20,22H,2-14,18,21,27H2,1H3,(H,28,29,30)
InChIKeyLLDQLJCBWYZRQC-UHFFFAOYSA-N
MW442.72 g/mol
LogP8.10
Rot. Bonds18

About 4-N-hexadecyl-6-phenylsulfanylpyrimidine-4,5-diamine

4-N-hexadecyl-6-phenylsulfanylpyrimidine-4,5-diamine (PubChem CID 19142416) has the molecular formula C26H42N4S and a molecular weight of 442.72 g/mol. Its IUPAC name is 4-N-hexadecyl-6-phenylsulfanylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-hexadecyl-6-phenylsulfanylpyrimidine-4,5-diamine
PubChem CID19142416
Molecular FormulaC26H42N4S
Molecular Weight442.72 g/mol
Exact Mass442.31
IUPAC Name4-N-hexadecyl-6-phenylsulfanylpyrimidine-4,5-diamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Sc2ccccc2)c1N
InChIInChI=1S/C26H42N4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28-25-24(27)26(30-22-29-25)31-23-19-16-15-17-20-23/h15-17,19-20,22H,2-14,18,21,27H2,1H3,(H,28,29,30)
InChIKeyLLDQLJCBWYZRQC-UHFFFAOYSA-N
XLogP8.10
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.72
LogP ≤ 58.10
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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Related Compounds

6-(4-chlorophenyl)sulfanyl-4-N-hexadecylpyrimidine-4,5-diamine
CID 19136540
4-N-butyl-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19134776
4-hydrazinyl-6-phenylsulfanylpyrimidin-5-amine
CID 19149700
4-N-hexadecyl-6-hydrazinylpyrimidine-4,5-diamine
CID 19142423
6-phenylsulfanyl-4-N-(2-piperidin-1-ylethyl)pyrimidine-4,5-diamine
CID 19143766
4-N-ethyl-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
CID 19135261
6-N-hexadecyl-4-N-naphthalen-1-ylpyrimidine-4,5,6-triamine
CID 19142376
6-N-hexadecyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19142422
4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 19142409
6-N-butyl-4-N-methyl-4-N-phenylpyrimidine-4,5,6-triamine
CID 19134824
4-N-hexadecyl-6-naphthalen-2-yloxypyrimidine-4,5-diamine
CID 22543641
4-N-(2,3-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 19142390

Frequently Asked Questions

What is the IUPAC name of 4-N-hexadecyl-6-phenylsulfanylpyrimidine-4,5-diamine?
The IUPAC name of 4-N-hexadecyl-6-phenylsulfanylpyrimidine-4,5-diamine (CID 19142416) is 4-N-hexadecyl-6-phenylsulfanylpyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-hexadecyl-6-phenylsulfanylpyrimidine-4,5-diamine?
The canonical SMILES for 4-N-hexadecyl-6-phenylsulfanylpyrimidine-4,5-diamine is CCCCCCCCCCCCCCCCNc1ncnc(Sc2ccccc2)c1N.
What is the InChIKey of 4-N-hexadecyl-6-phenylsulfanylpyrimidine-4,5-diamine?
The InChIKey is LLDQLJCBWYZRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N4S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-28-25-24(27)26(30-22-29-25)31-23-19-16-15-17-20-23/h15-17,19-20,22H,2-14,18,21,27H2,1H3,(H,28,29,30).
What are the key properties of 4-N-hexadecyl-6-phenylsulfanylpyrimidine-4,5-diamine?
4-N-hexadecyl-6-phenylsulfanylpyrimidine-4,5-diamine has a molecular weight of 442.72 g/mol, XLogP of 8.10, 18 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-hexadecyl-6-phenylsulfanylpyrimidine-4,5-diamine is sourced from PubChem (CID 19142416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).