methyl 4-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethoxy]benzoate

C22H30N4O3 — CID 55832039

IUPACmethyl 4-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCN2CCN(c3cc(C)nc(C(C)C)n3)CC2)cc1
InChIInChI=1S/C22H30N4O3/c1-16(2)21-23-17(3)15-20(24-21)26-11-9-25(10-12-26)13-14-29-19-7-5-18(6-8-19)22(27)28-4/h5-8,15-16H,9-14H2,1-4H3
InChIKeyLBIMTGRZYXROEI-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.90
Rot. Bonds7

About methyl 4-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethoxy]benzoate

methyl 4-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethoxy]benzoate (PubChem CID 55832039) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is methyl 4-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethoxy]benzoate
PubChem CID55832039
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Namemethyl 4-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCCN2CCN(c3cc(C)nc(C(C)C)n3)CC2)cc1
InChIInChI=1S/C22H30N4O3/c1-16(2)21-23-17(3)15-20(24-21)26-11-9-25(10-12-26)13-14-29-19-7-5-18(6-8-19)22(27)28-4/h5-8,15-16H,9-14H2,1-4H3
InChIKeyLBIMTGRZYXROEI-UHFFFAOYSA-N
XLogP2.90
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethoxy]benzoate?
The IUPAC name of methyl 4-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethoxy]benzoate (CID 55832039) is methyl 4-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethoxy]benzoate is COC(=O)c1ccc(OCCN2CCN(c3cc(C)nc(C(C)C)n3)CC2)cc1.
What is the InChIKey of methyl 4-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethoxy]benzoate?
The InChIKey is LBIMTGRZYXROEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-16(2)21-23-17(3)15-20(24-21)26-11-9-25(10-12-26)13-14-29-19-7-5-18(6-8-19)22(27)28-4/h5-8,15-16H,9-14H2,1-4H3.
What are the key properties of methyl 4-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethoxy]benzoate?
methyl 4-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethoxy]benzoate has a molecular weight of 398.51 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]ethoxy]benzoate is sourced from PubChem (CID 55832039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).