4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine

C26H41Cl2N5 — CID 22544934

IUPAC4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Nc2cc(Cl)cc(Cl)c2)c1N
InChIInChI=1S/C26H41Cl2N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-25-24(29)26(32-20-31-25)33-23-18-21(27)17-22(28)19-23/h17-20H,2-16,29H2,1H3,(H2,30,31,32,33)
InChIKeyOLAHQBFXPRWQLW-UHFFFAOYSA-N
MW494.56 g/mol
LogP9.00
Rot. Bonds18

About 4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine

4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine (PubChem CID 22544934) has the molecular formula C26H41Cl2N5 and a molecular weight of 494.56 g/mol. Its IUPAC name is 4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
PubChem CID22544934
Molecular FormulaC26H41Cl2N5
Molecular Weight494.56 g/mol
Exact Mass493.27
IUPAC Name4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Nc2cc(Cl)cc(Cl)c2)c1N
InChIInChI=1S/C26H41Cl2N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-25-24(29)26(32-20-31-25)33-23-18-21(27)17-22(28)19-23/h17-20H,2-16,29H2,1H3,(H2,30,31,32,33)
InChIKeyOLAHQBFXPRWQLW-UHFFFAOYSA-N
XLogP9.00
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.56
LogP ≤ 59.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544891
4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 19142409
4-N-(5-chloro-2-pyridinyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 19142392
4-N-hexadecyl-6-hydrazinylpyrimidine-4,5-diamine
CID 19142423
4-N-(2,3-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 19142390
6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546354
methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate
CID 19142413
6-N-(3-chlorophenyl)-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544979
6-(4-chlorophenyl)sulfanyl-4-N-hexadecylpyrimidine-4,5-diamine
CID 19136540
6-N-benzyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544898
6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine
CID 22539974
4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19142378

Frequently Asked Questions

What is the IUPAC name of 4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine (CID 22544934) is 4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine is CCCCCCCCCCCCCCCCNc1ncnc(Nc2cc(Cl)cc(Cl)c2)c1N.
What is the InChIKey of 4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine?
The InChIKey is OLAHQBFXPRWQLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41Cl2N5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-30-25-24(29)26(32-20-31-25)33-23-18-21(27)17-22(28)19-23/h17-20H,2-16,29H2,1H3,(H2,30,31,32,33).
What are the key properties of 4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine?
4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine has a molecular weight of 494.56 g/mol, XLogP of 9.00, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 22544934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).