ethyl 2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoate

C23H24ClN3O4 — CID 11619108

IUPACethyl 2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoate
SMILESCCOC(=O)c1cc(-c2cc(NCCc3ccc(OC)cc3)nc(OC)n2)ccc1Cl
InChIInChI=1S/C23H24ClN3O4/c1-4-31-22(28)18-13-16(7-10-19(18)24)20-14-21(27-23(26-20)30-3)25-12-11-15-5-8-17(29-2)9-6-15/h5-10,13-14H,4,11-12H2,1-3H3,(H,25,26,27)
InChIKeyZVPOVBZPJYEEGF-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.65
Rot. Bonds9

About ethyl 2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoate

ethyl 2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoate (PubChem CID 11619108) has the molecular formula C23H24ClN3O4 and a molecular weight of 441.92 g/mol. Its IUPAC name is ethyl 2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoate
PubChem CID11619108
Molecular FormulaC23H24ClN3O4
Molecular Weight441.92 g/mol
Exact Mass441.15
IUPAC Nameethyl 2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoate
SMILESCCOC(=O)c1cc(-c2cc(NCCc3ccc(OC)cc3)nc(OC)n2)ccc1Cl
InChIInChI=1S/C23H24ClN3O4/c1-4-31-22(28)18-13-16(7-10-19(18)24)20-14-21(27-23(26-20)30-3)25-12-11-15-5-8-17(29-2)9-6-15/h5-10,13-14H,4,11-12H2,1-3H3,(H,25,26,27)
InChIKeyZVPOVBZPJYEEGF-UHFFFAOYSA-N
XLogP4.65
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoate?
The IUPAC name of ethyl 2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoate (CID 11619108) is ethyl 2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoate is CCOC(=O)c1cc(-c2cc(NCCc3ccc(OC)cc3)nc(OC)n2)ccc1Cl.
What is the InChIKey of ethyl 2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoate?
The InChIKey is ZVPOVBZPJYEEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O4/c1-4-31-22(28)18-13-16(7-10-19(18)24)20-14-21(27-23(26-20)30-3)25-12-11-15-5-8-17(29-2)9-6-15/h5-10,13-14H,4,11-12H2,1-3H3,(H,25,26,27).
What are the key properties of ethyl 2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoate?
ethyl 2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoate has a molecular weight of 441.92 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]benzoate is sourced from PubChem (CID 11619108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).