4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine

C30H51N5O2 — CID 22541634

IUPAC4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(NCCc2ccc(OC)c(OC)c2)c1N
InChIInChI=1S/C30H51N5O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32-29-28(31)30(35-24-34-29)33-22-20-25-18-19-26(36-2)27(23-25)37-3/h18-19,23-24H,4-17,20-22,31H2,1-3H3,(H2,32,33,34,35)
InChIKeyHELRVGMANXAEEF-UHFFFAOYSA-N
MW513.77 g/mol
LogP7.62
Rot. Bonds22

About 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine

4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine (PubChem CID 22541634) has the molecular formula C30H51N5O2 and a molecular weight of 513.77 g/mol. Its IUPAC name is 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine
PubChem CID22541634
Molecular FormulaC30H51N5O2
Molecular Weight513.77 g/mol
Exact Mass513.40
IUPAC Name4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine
SMILESCCCCCCCCCCCCCCCCNc1ncnc(NCCc2ccc(OC)c(OC)c2)c1N
InChIInChI=1S/C30H51N5O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32-29-28(31)30(35-24-34-29)33-22-20-25-18-19-26(36-2)27(23-25)37-3/h18-19,23-24H,4-17,20-22,31H2,1-3H3,(H2,32,33,34,35)
InChIKeyHELRVGMANXAEEF-UHFFFAOYSA-N
XLogP7.62
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.77
LogP ≤ 57.62
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

6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541698
4-N-cyclohexyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541596
4-N-[(4-chlorophenyl)methyl]-6-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-4,5,6-triamine
CID 22541701
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-[(4-fluorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 22541754
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-pyridin-4-ylpyrimidine-4,5,6-triamine
CID 22541569
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 22541609
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-morpholin-4-ylethyl)pyrimidine-4,5,6-triamine
CID 22541759
4-N-benzyl-6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-methylpyrimidine-4,5,6-triamine
CID 22539473
ethyl 2-[[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]amino]benzoate
CID 22541770
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-ethylquinazolin-4-amine
CID 21002609
N-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-amine
CID 701177
N'-[5-amino-6-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22541708

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine (CID 22541634) is 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine is CCCCCCCCCCCCCCCCNc1ncnc(NCCc2ccc(OC)c(OC)c2)c1N.
What is the InChIKey of 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine?
The InChIKey is HELRVGMANXAEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N5O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-32-29-28(31)30(35-24-34-29)33-22-20-25-18-19-26(36-2)27(23-25)37-3/h18-19,23-24H,4-17,20-22,31H2,1-3H3,(H2,32,33,34,35).
What are the key properties of 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine?
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine has a molecular weight of 513.77 g/mol, XLogP of 7.62, 22 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-N-hexadecylpyrimidine-4,5,6-triamine is sourced from PubChem (CID 22541634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).