ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate

C19H26N4O2 — CID 112925574

IUPACethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCCCCNc1nc(C)cc(Nc2ccccc2C(=O)OCC)n1
InChIInChI=1S/C19H26N4O2/c1-4-6-9-12-20-19-21-14(3)13-17(23-19)22-16-11-8-7-10-15(16)18(24)25-5-2/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H2,20,21,22,23)
InChIKeyXVNLRENZARNOMW-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.31
Rot. Bonds9

About ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate

ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112925574) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112925574
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Nameethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate
SMILESCCCCCNc1nc(C)cc(Nc2ccccc2C(=O)OCC)n1
InChIInChI=1S/C19H26N4O2/c1-4-6-9-12-20-19-21-14(3)13-17(23-19)22-16-11-8-7-10-15(16)18(24)25-5-2/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H2,20,21,22,23)
InChIKeyXVNLRENZARNOMW-UHFFFAOYSA-N
XLogP4.31
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(butylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194565
ethyl 2-[[6-methyl-2-(2-methylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112908837
ethyl 2-[[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]amino]benzoate
CID 112920021
ethyl 2-[[6-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]amino]benzoate
CID 112913415
ethyl 2-[[4-(pentylamino)pyrimidin-2-yl]amino]benzoate
CID 112900436
ethyl 2-[[2-(4-methoxyanilino)-6-methylpyrimidin-4-yl]amino]benzoate
CID 112930767
2-[[2-(3-methoxypropylamino)-6-methylpyrimidin-4-yl]amino]benzoic acid
CID 113194573
ethyl 2-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930710
ethyl 2-[[4-(4-fluoroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929509
ethyl 2-[[4-(3-methoxyanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112930597
ethyl 2-[[4-(cyclopropylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112907534
2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112925575

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate (CID 112925574) is ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate is CCCCCNc1nc(C)cc(Nc2ccccc2C(=O)OCC)n1.
What is the InChIKey of ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is XVNLRENZARNOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-4-6-9-12-20-19-21-14(3)13-17(23-19)22-16-11-8-7-10-15(16)18(24)25-5-2/h7-8,10-11,13H,4-6,9,12H2,1-3H3,(H2,20,21,22,23).
What are the key properties of ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate?
ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 342.44 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-methyl-2-(pentylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112925574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).