methyl 4-[[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethylamino]methyl]benzoate

C21H22N4O2 — CID 45199544

IUPACmethyl 4-[[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)c2cnc(-c3ccncc3)nc2C)cc1
InChIInChI=1S/C21H22N4O2/c1-14(23-12-16-4-6-18(7-5-16)21(26)27-3)19-13-24-20(25-15(19)2)17-8-10-22-11-9-17/h4-11,13-14,23H,12H2,1-3H3
InChIKeyAJCQTCJVFILJRM-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.48
Rot. Bonds6

About methyl 4-[[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethylamino]methyl]benzoate

methyl 4-[[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethylamino]methyl]benzoate (PubChem CID 45199544) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl 4-[[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethylamino]methyl]benzoate
PubChem CID45199544
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Namemethyl 4-[[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(C)c2cnc(-c3ccncc3)nc2C)cc1
InChIInChI=1S/C21H22N4O2/c1-14(23-12-16-4-6-18(7-5-16)21(26)27-3)19-13-24-20(25-15(19)2)17-8-10-22-11-9-17/h4-11,13-14,23H,12H2,1-3H3
InChIKeyAJCQTCJVFILJRM-UHFFFAOYSA-N
XLogP3.48
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethylamino]methyl]benzoate (CID 45199544) is methyl 4-[[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethylamino]methyl]benzoate is COC(=O)c1ccc(CNC(C)c2cnc(-c3ccncc3)nc2C)cc1.
What is the InChIKey of methyl 4-[[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethylamino]methyl]benzoate?
The InChIKey is AJCQTCJVFILJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14(23-12-16-4-6-18(7-5-16)21(26)27-3)19-13-24-20(25-15(19)2)17-8-10-22-11-9-17/h4-11,13-14,23H,12H2,1-3H3.
What are the key properties of methyl 4-[[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethylamino]methyl]benzoate?
methyl 4-[[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethylamino]methyl]benzoate has a molecular weight of 362.43 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethylamino]methyl]benzoate is sourced from PubChem (CID 45199544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).