ethyl 6-[4-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]phenoxy]pyridine-3-carboxylate

C21H21ClN4O3 — CID 118344926

IUPACethyl 6-[4-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]phenoxy]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Oc2ccc(CCNc3cc(Cl)nc(C)n3)cc2)nc1
InChIInChI=1S/C21H21ClN4O3/c1-3-28-21(27)16-6-9-20(24-13-16)29-17-7-4-15(5-8-17)10-11-23-19-12-18(22)25-14(2)26-19/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,25,26)
InChIKeyPTXIRNUIRWIGFY-UHFFFAOYSA-N
MW412.88 g/mol
LogP4.46
Rot. Bonds8

About ethyl 6-[4-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]phenoxy]pyridine-3-carboxylate

ethyl 6-[4-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]phenoxy]pyridine-3-carboxylate (PubChem CID 118344926) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is ethyl 6-[4-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]phenoxy]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]phenoxy]pyridine-3-carboxylate
PubChem CID118344926
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Nameethyl 6-[4-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]phenoxy]pyridine-3-carboxylate
SMILESCCOC(=O)c1ccc(Oc2ccc(CCNc3cc(Cl)nc(C)n3)cc2)nc1
InChIInChI=1S/C21H21ClN4O3/c1-3-28-21(27)16-6-9-20(24-13-16)29-17-7-4-15(5-8-17)10-11-23-19-12-18(22)25-14(2)26-19/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,25,26)
InChIKeyPTXIRNUIRWIGFY-UHFFFAOYSA-N
XLogP4.46
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-[4-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]phenoxy]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-[4-(aminomethyl)phenoxy]pyridine-3-carboxylate
CID 106485599
ethyl 6-[4-(methylaminomethyl)phenoxy]pyridine-3-carboxylate
CID 106486678
ethyl 6-(4-propan-2-ylphenoxy)pyridine-3-carboxylate
CID 23148939
ethyl 6-(4-fluorophenoxy)pyridine-3-carboxylate
CID 23149051
ethyl 6-[2-(4-fluorophenyl)ethylamino]pyridine-3-carboxylate
CID 30059064
ethyl 4-[[5-(2-hydroxyethyl)-2-pyridinyl]oxy]benzoate
CID 143813025
ethyl 6-[4-(2-methylbutan-2-yl)phenoxy]pyridine-3-carboxylate
CID 130434959
ethyl 3-[4-[[5-[2-(3,4-dichlorophenyl)ethylamino]-2-pyridinyl]oxy]phenyl]propanoate
CID 68528708
6-[4-[2-[2-(3-chlorophenyl)ethylamino]ethyl]phenoxy]pyridine-3-carboxamide
CID 68746071
ethyl 6-[4-(1,1,2,2,3,3-hexafluorobutyl)phenoxy]pyridine-3-carboxylate
CID 161046198
6-(4-ethylphenoxy)pyridine-3-carboxamide
CID 91553748
ethyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]propanoate
CID 62481737

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]phenoxy]pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]phenoxy]pyridine-3-carboxylate (CID 118344926) is ethyl 6-[4-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]phenoxy]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]phenoxy]pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]phenoxy]pyridine-3-carboxylate is CCOC(=O)c1ccc(Oc2ccc(CCNc3cc(Cl)nc(C)n3)cc2)nc1.
What is the InChIKey of ethyl 6-[4-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]phenoxy]pyridine-3-carboxylate?
The InChIKey is PTXIRNUIRWIGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-3-28-21(27)16-6-9-20(24-13-16)29-17-7-4-15(5-8-17)10-11-23-19-12-18(22)25-14(2)26-19/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,25,26).
What are the key properties of ethyl 6-[4-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]phenoxy]pyridine-3-carboxylate?
ethyl 6-[4-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]phenoxy]pyridine-3-carboxylate has a molecular weight of 412.88 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[2-[(6-chloro-2-methylpyrimidin-4-yl)amino]ethyl]phenoxy]pyridine-3-carboxylate is sourced from PubChem (CID 118344926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).