methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate

C19H24N4O4 — CID 52532865

IUPACmethyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@H](O)CN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C19H24N4O4/c1-26-18(25)15-3-5-17(6-4-15)27-14-16(24)13-22-9-11-23(12-10-22)19-20-7-2-8-21-19/h2-8,16,24H,9-14H2,1H3/t16-/m1/s1
InChIKeyRDQKWBFOSPIIEH-MRXNPFEDSA-N
MW372.43 g/mol
LogP0.83
Rot. Bonds7

About methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate

methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate (PubChem CID 52532865) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate
PubChem CID52532865
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Namemethyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate
SMILESCOC(=O)c1ccc(OC[C@H](O)CN2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C19H24N4O4/c1-26-18(25)15-3-5-17(6-4-15)27-14-16(24)13-22-9-11-23(12-10-22)19-20-7-2-8-21-19/h2-8,16,24H,9-14H2,1H3/t16-/m1/s1
InChIKeyRDQKWBFOSPIIEH-MRXNPFEDSA-N
XLogP0.83
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate with MolForge

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Related Compounds

methyl 4-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate
CID 1300433
methyl 4-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]benzoate;dihydrochloride
CID 2937127
1-(4-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 4041027
methyl 4-[(2S)-2-hydroxy-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propoxy]benzoate
CID 35170591
1-(4-ethoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 51160406
methyl 4-[(2S)-2-hydroxy-3-morpholin-4-ylpropoxy]benzoate
CID 754353
(2S)-1-phenoxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 1485766
methyl 4-[(2R)-2-hydroxy-3-[4-(3-methoxyphenyl)piperazin-1-yl]propoxy]benzoate
CID 25332616
1-(4-phenoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 42909864
1-[3-[(2S)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 31061773
1-(3-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol chloride
CID 53347090
1-(3-methoxyphenoxy)-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-ol
CID 5150847

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate?
The IUPAC name of methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate (CID 52532865) is methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate.
What is the SMILES notation for methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate?
The canonical SMILES for methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate is COC(=O)c1ccc(OC[C@H](O)CN2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate?
The InChIKey is RDQKWBFOSPIIEH-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-26-18(25)15-3-5-17(6-4-15)27-14-16(24)13-22-9-11-23(12-10-22)19-20-7-2-8-21-19/h2-8,16,24H,9-14H2,1H3/t16-/m1/s1.
What are the key properties of methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate?
methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate has a molecular weight of 372.43 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R)-2-hydroxy-3-(4-pyrimidin-2-ylpiperazin-1-yl)propoxy]benzoate is sourced from PubChem (CID 52532865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).