ethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate

C20H19ClN4O2 — CID 112891859

IUPACethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(NCc3ccccc3Cl)n2)cc1
InChIInChI=1S/C20H19ClN4O2/c1-2-27-19(26)14-7-9-16(10-8-14)24-18-11-12-22-20(25-18)23-13-15-5-3-4-6-17(15)21/h3-12H,2,13H2,1H3,(H2,22,23,24,25)
InChIKeyITNURNQMHJMLAY-UHFFFAOYSA-N
MW382.85 g/mol
LogP4.66
Rot. Bonds7

About ethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate

ethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate (PubChem CID 112891859) has the molecular formula C20H19ClN4O2 and a molecular weight of 382.85 g/mol. Its IUPAC name is ethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
PubChem CID112891859
Molecular FormulaC20H19ClN4O2
Molecular Weight382.85 g/mol
Exact Mass382.12
IUPAC Nameethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccnc(NCc3ccccc3Cl)n2)cc1
InChIInChI=1S/C20H19ClN4O2/c1-2-27-19(26)14-7-9-16(10-8-14)24-18-11-12-22-20(25-18)23-13-15-5-3-4-6-17(15)21/h3-12H,2,13H2,1H3,(H2,22,23,24,25)
InChIKeyITNURNQMHJMLAY-UHFFFAOYSA-N
XLogP4.66
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate with MolForge

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Related Compounds

ethyl 2-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate
CID 112891869
ethyl 4-[[4-(4-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112901962
ethyl 4-[[2-(prop-2-enylamino)pyrimidin-4-yl]amino]benzoate
CID 112882773
ethyl 4-[[2-(3-phenylpropylamino)pyrimidin-4-yl]amino]benzoate
CID 112899426
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-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112904186
methyl 4-[[4-[(2-chlorophenyl)methylamino]-6-methylpyrimidin-2-yl]amino]benzoate
CID 112917833
ethyl 4-[[2-(3-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112906297
4-N-(3-chloro-4-fluorophenyl)-2-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891827
ethyl 4-[[4-(3-phenylpropylamino)pyrimidin-2-yl]amino]benzoate
CID 112899332
ethyl 4-[[4-(prop-2-enylamino)pyrimidin-2-yl]amino]benzoate
CID 112882627

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate (CID 112891859) is ethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(Nc2ccnc(NCc3ccccc3Cl)n2)cc1.
What is the InChIKey of ethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
The InChIKey is ITNURNQMHJMLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2/c1-2-27-19(26)14-7-9-16(10-8-14)24-18-11-12-22-20(25-18)23-13-15-5-3-4-6-17(15)21/h3-12H,2,13H2,1H3,(H2,22,23,24,25).
What are the key properties of ethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate?
ethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate has a molecular weight of 382.85 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(2-chlorophenyl)methylamino]pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 112891859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).