methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate

C28H45N5O2 — CID 19142413

IUPACmethyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Nc2ccc(C(=O)OC)cc2)c1N
InChIInChI=1S/C28H45N5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26-25(29)27(32-22-31-26)33-24-19-17-23(18-20-24)28(34)35-2/h17-20,22H,3-16,21,29H2,1-2H3,(H2,30,31,32,33)
InChIKeyGSSPYHHVFYYVFT-UHFFFAOYSA-N
MW483.70 g/mol
LogP7.48
Rot. Bonds19

About methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate

methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 19142413) has the molecular formula C28H45N5O2 and a molecular weight of 483.70 g/mol. Its IUPAC name is methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID19142413
Molecular FormulaC28H45N5O2
Molecular Weight483.70 g/mol
Exact Mass483.36
IUPAC Namemethyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCCCCCCCCCCCCCCCNc1ncnc(Nc2ccc(C(=O)OC)cc2)c1N
InChIInChI=1S/C28H45N5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26-25(29)27(32-22-31-26)33-24-19-17-23(18-20-24)28(34)35-2/h17-20,22H,3-16,21,29H2,1-2H3,(H2,30,31,32,33)
InChIKeyGSSPYHHVFYYVFT-UHFFFAOYSA-N
XLogP7.48
TPSA102.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.70
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate
CID 19134865
4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 19142409
methyl 4-[[5-amino-6-(tert-butylamino)pyrimidin-4-yl]amino]benzoate
CID 22540306
4-[[5-amino-6-(propylamino)pyrimidin-4-yl]amino]benzoic acid
CID 19135535
4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 19142378
methyl 4-[[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]amino]benzoate
CID 19149466
2-methylpropyl 4-[[6-(hexadecylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 23494488
methyl 4-[[5-amino-6-(3,4-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 22546860
N-[4-[[5-amino-6-(3-methoxypropylamino)pyrimidin-4-yl]amino]phenyl]acetamide
CID 19144248
methyl 4-[[5-amino-6-(3-methoxyanilino)pyrimidin-4-yl]amino]benzoate
CID 22543914
6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine
CID 22539974
4-N-(4-butoxyphenyl)-6-N-propylpyrimidine-4,5,6-triamine
CID 19135400

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate (CID 19142413) is methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate is CCCCCCCCCCCCCCCCNc1ncnc(Nc2ccc(C(=O)OC)cc2)c1N.
What is the InChIKey of methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is GSSPYHHVFYYVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N5O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-26-25(29)27(32-22-31-26)33-24-19-17-23(18-20-24)28(34)35-2/h17-20,22H,3-16,21,29H2,1-2H3,(H2,30,31,32,33).
What are the key properties of methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate?
methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 483.70 g/mol, XLogP of 7.48, 19 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-amino-6-(hexadecylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 19142413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).