4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide

C30H52N6O2S — CID 19142378

IUPAC4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Nc2ccc(S(=O)(=O)N(CC)CC)cc2)c1N
InChIInChI=1S/C30H52N6O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32-29-28(31)30(34-25-33-29)35-26-20-22-27(23-21-26)39(37,38)36(5-2)6-3/h20-23,25H,4-19,24,31H2,1-3H3,(H2,32,33,34,35)
InChIKeyXLZILOBLEJBUNR-UHFFFAOYSA-N
MW560.85 g/mol
LogP7.73
Rot. Bonds22

About 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide

4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (PubChem CID 19142378) has the molecular formula C30H52N6O2S and a molecular weight of 560.85 g/mol. Its IUPAC name is 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
PubChem CID19142378
Molecular FormulaC30H52N6O2S
Molecular Weight560.85 g/mol
Exact Mass560.39
IUPAC Name4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Nc2ccc(S(=O)(=O)N(CC)CC)cc2)c1N
InChIInChI=1S/C30H52N6O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32-29-28(31)30(34-25-33-29)35-26-20-22-27(23-21-26)39(37,38)36(5-2)6-3/h20-23,25H,4-19,24,31H2,1-3H3,(H2,32,33,34,35)
InChIKeyXLZILOBLEJBUNR-UHFFFAOYSA-N
XLogP7.73
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.85
LogP ≤ 57.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-amino-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145397
4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 19142409
4-[[5-amino-6-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22546622
4-[[5-amino-6-(2-bromoanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145290
4-[[5-amino-6-(3-methylanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145292
methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate
CID 19142413
4-[[5-amino-6-(2,5-dichloroanilino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145279
4-[[5-amino-6-(2-methoxyphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19145392
4-[[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19138203
4-[[5-amino-6-(3,5-dimethylphenoxy)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 22540736
4-[(5-amino-6-oxo-1H-pyrimidin-4-yl)amino]-N,N-diethylbenzenesulfonamide
CID 135568319
6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine
CID 22539974

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide (CID 19142378) is 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is CCCCCCCCCCCCCCCCNc1ncnc(Nc2ccc(S(=O)(=O)N(CC)CC)cc2)c1N.
What is the InChIKey of 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
The InChIKey is XLZILOBLEJBUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N6O2S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-24-32-29-28(31)30(34-25-33-29)35-26-20-22-27(23-21-26)39(37,38)36(5-2)6-3/h20-23,25H,4-19,24,31H2,1-3H3,(H2,32,33,34,35).
What are the key properties of 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide?
4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide has a molecular weight of 560.85 g/mol, XLogP of 7.73, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 19142378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).