tert-butyl 4-[[6-ethoxy-2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]methyl]benzoate

C25H29N3O4 — CID 161005914

IUPACtert-butyl 4-[[6-ethoxy-2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]methyl]benzoate
SMILESCCOc1cc(Cc2ccc(C(=O)OC(C)(C)C)cc2)nc(NCc2ccc(O)cc2)n1
InChIInChI=1S/C25H29N3O4/c1-5-31-22-15-20(27-24(28-22)26-16-18-8-12-21(29)13-9-18)14-17-6-10-19(11-7-17)23(30)32-25(2,3)4/h6-13,15,29H,5,14,16H2,1-4H3,(H,26,27,28)
InChIKeyBPMZHAGXPRGCDK-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.74
Rot. Bonds8

About tert-butyl 4-[[6-ethoxy-2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]methyl]benzoate

tert-butyl 4-[[6-ethoxy-2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]methyl]benzoate (PubChem CID 161005914) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is tert-butyl 4-[[6-ethoxy-2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[6-ethoxy-2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]methyl]benzoate
PubChem CID161005914
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Nametert-butyl 4-[[6-ethoxy-2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]methyl]benzoate
SMILESCCOc1cc(Cc2ccc(C(=O)OC(C)(C)C)cc2)nc(NCc2ccc(O)cc2)n1
InChIInChI=1S/C25H29N3O4/c1-5-31-22-15-20(27-24(28-22)26-16-18-8-12-21(29)13-9-18)14-17-6-10-19(11-7-17)23(30)32-25(2,3)4/h6-13,15,29H,5,14,16H2,1-4H3,(H,26,27,28)
InChIKeyBPMZHAGXPRGCDK-UHFFFAOYSA-N
XLogP4.74
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[6-ethoxy-2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]methyl]benzoate with MolForge

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Related Compounds

tert-butyl 4-[[4-[(4-aminophenyl)methylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate
CID 58223036
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
4-[[(4-ethoxypyrimidin-2-yl)amino]methyl]benzoic acid
CID 115974005
tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]benzoate
CID 86680948
tert-butyl 4-(benzylamino)benzoate
CID 67130530
tert-butyl 4-[[(4-pyrazin-2-yloxyphenyl)methylamino]methyl]benzoate
CID 119139118
ethyl 4-[[4-ethoxy-6-[[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexoxy]phenyl]methylamino]-1,3,5-triazin-2-yl]methyl]benzoate
CID 58223007
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate
CID 129218173
tert-butyl 2-[(4-cyanophenyl)methyl]-6-(methylcarbamoyl)pyridine-4-carboxylate
CID 131997113
tert-butyl 3-[(4-ethylphenyl)methylamino]benzoate
CID 70963157
tert-butyl 4-[[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]methyl]benzoate
CID 167961911

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[6-ethoxy-2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[6-ethoxy-2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]methyl]benzoate (CID 161005914) is tert-butyl 4-[[6-ethoxy-2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[6-ethoxy-2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[6-ethoxy-2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]methyl]benzoate is CCOc1cc(Cc2ccc(C(=O)OC(C)(C)C)cc2)nc(NCc2ccc(O)cc2)n1.
What is the InChIKey of tert-butyl 4-[[6-ethoxy-2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]methyl]benzoate?
The InChIKey is BPMZHAGXPRGCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4/c1-5-31-22-15-20(27-24(28-22)26-16-18-8-12-21(29)13-9-18)14-17-6-10-19(11-7-17)23(30)32-25(2,3)4/h6-13,15,29H,5,14,16H2,1-4H3,(H,26,27,28).
What are the key properties of tert-butyl 4-[[6-ethoxy-2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]methyl]benzoate?
tert-butyl 4-[[6-ethoxy-2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]methyl]benzoate has a molecular weight of 435.52 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[6-ethoxy-2-[(4-hydroxyphenyl)methylamino]pyrimidin-4-yl]methyl]benzoate is sourced from PubChem (CID 161005914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).