ethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate

C16H18N4O2 — CID 112882773

IUPACethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
SMILESC=CCNc1nccc(Nc2ccc(C(=O)OCC)cc2)n1
InChIInChI=1S/C16H18N4O2/c1-3-10-17-16-18-11-9-14(20-16)19-13-7-5-12(6-8-13)15(21)22-4-2/h3,5-9,11H,1,4,10H2,2H3,(H2,17,18,19,20)
InChIKeyGILDFXYCKWLBBQ-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.99
Rot. Bonds7

About ethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate

ethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate (PubChem CID 112882773) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is ethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
PubChem CID112882773
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Nameethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
SMILESC=CCNc1nccc(Nc2ccc(C(=O)OCC)cc2)n1
InChIInChI=1S/C16H18N4O2/c1-3-10-17-16-18-11-9-14(20-16)19-13-7-5-12(6-8-13)15(21)22-4-2/h3,5-9,11H,1,4,10H2,2H3,(H2,17,18,19,20)
InChIKeyGILDFXYCKWLBBQ-UHFFFAOYSA-N
XLogP2.99
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[4-(prop-2-enylamino)pyrimidin-2-yl]amino]benzoate
CID 112882627
methyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112882760
ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112901962
4-[[2-(4-ethoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113193873
ethyl 4-[[2-(4-ethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902880
ethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112891859
ethyl 4-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899426
ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112906297
ethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112904186
ethyl 4-[[2-(2,4-difluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112906518
ethyl 4-[[4-(cyclopentylamino)pyrimidin-2-yl]amino]benzoate
CID 112884279
ethyl 4-[[4-(3-cyanoanilino)pyrimidin-2-yl]amino]benzoate
CID 112906530

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate (CID 112882773) is ethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate is C=CCNc1nccc(Nc2ccc(C(=O)OCC)cc2)n1.
What is the InChIKey of ethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate?
The InChIKey is GILDFXYCKWLBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-3-10-17-16-18-11-9-14(20-16)19-13-7-5-12(6-8-13)15(21)22-4-2/h3,5-9,11H,1,4,10H2,2H3,(H2,17,18,19,20).
What are the key properties of ethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate has a molecular weight of 298.35 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112882773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).