methyl 3-[3-methoxy-3-oxo-1-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propyl]benzoate

C28H26N4O5 — CID 18353276

IUPACmethyl 3-[3-methoxy-3-oxo-1-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propyl]benzoate
SMILESCOC(=O)CC(c1cccc(C(=O)OC)c1)c1ccnc(Oc2ccc(CNc3ccccn3)cc2)n1
InChIInChI=1S/C28H26N4O5/c1-35-26(33)17-23(20-6-5-7-21(16-20)27(34)36-2)24-13-15-30-28(32-24)37-22-11-9-19(10-12-22)18-31-25-8-3-4-14-29-25/h3-16,23H,17-18H2,1-2H3,(H,29,31)
InChIKeyHIKCQSLCHGZSEU-UHFFFAOYSA-N
MW498.54 g/mol
LogP4.76
Rot. Bonds10

About methyl 3-[3-methoxy-3-oxo-1-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propyl]benzoate

methyl 3-[3-methoxy-3-oxo-1-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propyl]benzoate (PubChem CID 18353276) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is methyl 3-[3-methoxy-3-oxo-1-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-methoxy-3-oxo-1-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propyl]benzoate
PubChem CID18353276
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC Namemethyl 3-[3-methoxy-3-oxo-1-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propyl]benzoate
SMILESCOC(=O)CC(c1cccc(C(=O)OC)c1)c1ccnc(Oc2ccc(CNc3ccccn3)cc2)n1
InChIInChI=1S/C28H26N4O5/c1-35-26(33)17-23(20-6-5-7-21(16-20)27(34)36-2)24-13-15-30-28(32-24)37-22-11-9-19(10-12-22)18-31-25-8-3-4-14-29-25/h3-16,23H,17-18H2,1-2H3,(H,29,31)
InChIKeyHIKCQSLCHGZSEU-UHFFFAOYSA-N
XLogP4.76
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-[3-methoxy-3-oxo-1-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-methoxy-3-oxo-1-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propyl]benzoate?
The IUPAC name of methyl 3-[3-methoxy-3-oxo-1-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propyl]benzoate (CID 18353276) is methyl 3-[3-methoxy-3-oxo-1-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propyl]benzoate.
What is the SMILES notation for methyl 3-[3-methoxy-3-oxo-1-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propyl]benzoate?
The canonical SMILES for methyl 3-[3-methoxy-3-oxo-1-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propyl]benzoate is COC(=O)CC(c1cccc(C(=O)OC)c1)c1ccnc(Oc2ccc(CNc3ccccn3)cc2)n1.
What is the InChIKey of methyl 3-[3-methoxy-3-oxo-1-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propyl]benzoate?
The InChIKey is HIKCQSLCHGZSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-35-26(33)17-23(20-6-5-7-21(16-20)27(34)36-2)24-13-15-30-28(32-24)37-22-11-9-19(10-12-22)18-31-25-8-3-4-14-29-25/h3-16,23H,17-18H2,1-2H3,(H,29,31).
What are the key properties of methyl 3-[3-methoxy-3-oxo-1-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propyl]benzoate?
methyl 3-[3-methoxy-3-oxo-1-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propyl]benzoate has a molecular weight of 498.54 g/mol, XLogP of 4.76, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-methoxy-3-oxo-1-[2-[4-[(pyridin-2-ylamino)methyl]phenoxy]pyrimidin-4-yl]propyl]benzoate is sourced from PubChem (CID 18353276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).