tert-butyl 4-[4-(2-chloropyrimidin-4-yl)oxy-2-methanimidoylphenyl]butanoate

C19H22ClN3O3 — CID 123253665

IUPACtert-butyl 4-[4-(2-chloropyrimidin-4-yl)oxy-2-methanimidoylphenyl]butanoate
SMILES[H]/N=C/c1cc(Oc2ccnc(Cl)n2)ccc1CCCC(=O)OC(C)(C)C
InChIInChI=1S/C19H22ClN3O3/c1-19(2,3)26-17(24)6-4-5-13-7-8-15(11-14(13)12-21)25-16-9-10-22-18(20)23-16/h7-12,21H,4-6H2,1-3H3/b21-12+
InChIKeyRYIWRYGRBJDLNR-CIAFOILYSA-N
MW375.86 g/mol
LogP4.58
Rot. Bonds7

About tert-butyl 4-[4-(2-chloropyrimidin-4-yl)oxy-2-methanimidoylphenyl]butanoate

tert-butyl 4-[4-(2-chloropyrimidin-4-yl)oxy-2-methanimidoylphenyl]butanoate (PubChem CID 123253665) has the molecular formula C19H22ClN3O3 and a molecular weight of 375.86 g/mol. Its IUPAC name is tert-butyl 4-[4-(2-chloropyrimidin-4-yl)oxy-2-methanimidoylphenyl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(2-chloropyrimidin-4-yl)oxy-2-methanimidoylphenyl]butanoate
PubChem CID123253665
Molecular FormulaC19H22ClN3O3
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Nametert-butyl 4-[4-(2-chloropyrimidin-4-yl)oxy-2-methanimidoylphenyl]butanoate
SMILES[H]/N=C/c1cc(Oc2ccnc(Cl)n2)ccc1CCCC(=O)OC(C)(C)C
InChIInChI=1S/C19H22ClN3O3/c1-19(2,3)26-17(24)6-4-5-13-7-8-15(11-14(13)12-21)25-16-9-10-22-18(20)23-16/h7-12,21H,4-6H2,1-3H3/b21-12+
InChIKeyRYIWRYGRBJDLNR-CIAFOILYSA-N
XLogP4.58
TPSA85.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(2-chloropyrimidin-4-yl)oxy-2-methanimidoylphenyl]butanoate?
The IUPAC name of tert-butyl 4-[4-(2-chloropyrimidin-4-yl)oxy-2-methanimidoylphenyl]butanoate (CID 123253665) is tert-butyl 4-[4-(2-chloropyrimidin-4-yl)oxy-2-methanimidoylphenyl]butanoate.
What is the SMILES notation for tert-butyl 4-[4-(2-chloropyrimidin-4-yl)oxy-2-methanimidoylphenyl]butanoate?
The canonical SMILES for tert-butyl 4-[4-(2-chloropyrimidin-4-yl)oxy-2-methanimidoylphenyl]butanoate is [H]/N=C/c1cc(Oc2ccnc(Cl)n2)ccc1CCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[4-(2-chloropyrimidin-4-yl)oxy-2-methanimidoylphenyl]butanoate?
The InChIKey is RYIWRYGRBJDLNR-CIAFOILYSA-N. The full InChI is InChI=1S/C19H22ClN3O3/c1-19(2,3)26-17(24)6-4-5-13-7-8-15(11-14(13)12-21)25-16-9-10-22-18(20)23-16/h7-12,21H,4-6H2,1-3H3/b21-12+.
What are the key properties of tert-butyl 4-[4-(2-chloropyrimidin-4-yl)oxy-2-methanimidoylphenyl]butanoate?
tert-butyl 4-[4-(2-chloropyrimidin-4-yl)oxy-2-methanimidoylphenyl]butanoate has a molecular weight of 375.86 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(2-chloropyrimidin-4-yl)oxy-2-methanimidoylphenyl]butanoate is sourced from PubChem (CID 123253665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).