4-N-(5-chloro-2-pyridinyl)-6-N-hexadecylpyrimidine-4,5,6-triamine

C25H41ClN6 — CID 19142392

IUPAC4-N-(5-chloro-2-pyridinyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Nc2ccc(Cl)cn2)c1N
InChIInChI=1S/C25H41ClN6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-28-24-23(27)25(31-20-30-24)32-22-17-16-21(26)19-29-22/h16-17,19-20H,2-15,18,27H2,1H3,(H2,28,29,30,31,32)
InChIKeyFNYVGTAFQQHVBY-UHFFFAOYSA-N
MW461.10 g/mol
LogP7.74
Rot. Bonds18

About 4-N-(5-chloro-2-pyridinyl)-6-N-hexadecylpyrimidine-4,5,6-triamine

4-N-(5-chloro-2-pyridinyl)-6-N-hexadecylpyrimidine-4,5,6-triamine (PubChem CID 19142392) has the molecular formula C25H41ClN6 and a molecular weight of 461.10 g/mol. Its IUPAC name is 4-N-(5-chloro-2-pyridinyl)-6-N-hexadecylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(5-chloro-2-pyridinyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
PubChem CID19142392
Molecular FormulaC25H41ClN6
Molecular Weight461.10 g/mol
Exact Mass460.31
IUPAC Name4-N-(5-chloro-2-pyridinyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Nc2ccc(Cl)cn2)c1N
InChIInChI=1S/C25H41ClN6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-28-24-23(27)25(31-20-30-24)32-22-17-16-21(26)19-29-22/h16-17,19-20H,2-15,18,27H2,1H3,(H2,28,29,30,31,32)
InChIKeyFNYVGTAFQQHVBY-UHFFFAOYSA-N
XLogP7.74
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.10
LogP ≤ 57.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 22544934
4-N-(5-chloro-2-pyridinyl)-6-N-(2-phenylethyl)pyrimidine-4,5,6-triamine
CID 19138037
4-N-tert-butyl-6-N-(5-chloro-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22540285
4-N-(5-chloro-2-pyridinyl)-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,5,6-triamine
CID 19147182
6-(4-chlorophenyl)sulfanyl-4-N-hexadecylpyrimidine-4,5-diamine
CID 19136540
4-N-(2,3-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 19142390
4-N-(5-bromo-2-pyridinyl)-6-N-propylpyrimidine-4,5,6-triamine
CID 19135431
4-N-hexadecyl-6-hydrazinylpyrimidine-4,5-diamine
CID 19142423
4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 19142409
6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546354
6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19134877
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-(5-chloro-2-pyridinyl)-6-N-hexadecylpyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(5-chloro-2-pyridinyl)-6-N-hexadecylpyrimidine-4,5,6-triamine (CID 19142392) is 4-N-(5-chloro-2-pyridinyl)-6-N-hexadecylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(5-chloro-2-pyridinyl)-6-N-hexadecylpyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(5-chloro-2-pyridinyl)-6-N-hexadecylpyrimidine-4,5,6-triamine is CCCCCCCCCCCCCCCCNc1ncnc(Nc2ccc(Cl)cn2)c1N.
What is the InChIKey of 4-N-(5-chloro-2-pyridinyl)-6-N-hexadecylpyrimidine-4,5,6-triamine?
The InChIKey is FNYVGTAFQQHVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41ClN6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-28-24-23(27)25(31-20-30-24)32-22-17-16-21(26)19-29-22/h16-17,19-20H,2-15,18,27H2,1H3,(H2,28,29,30,31,32).
What are the key properties of 4-N-(5-chloro-2-pyridinyl)-6-N-hexadecylpyrimidine-4,5,6-triamine?
4-N-(5-chloro-2-pyridinyl)-6-N-hexadecylpyrimidine-4,5,6-triamine has a molecular weight of 461.10 g/mol, XLogP of 7.74, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2-pyridinyl)-6-N-hexadecylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 19142392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).