ethyl 4-[(3S,5R)-3,5-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate

C19H24N4O2 — CID 54167175

IUPACethyl 4-[(3S,5R)-3,5-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C[C@@H](C)N(c3ncccn3)[C@@H](C)C2)cc1
InChIInChI=1S/C19H24N4O2/c1-4-25-18(24)16-6-8-17(9-7-16)22-12-14(2)23(15(3)13-22)19-20-10-5-11-21-19/h5-11,14-15H,4,12-13H2,1-3H3/t14-,15+
InChIKeyOSLXXHKNBNEKOT-GASCZTMLSA-N
MW340.43 g/mol
LogP2.76
Rot. Bonds4

About ethyl 4-[(3S,5R)-3,5-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate

ethyl 4-[(3S,5R)-3,5-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate (PubChem CID 54167175) has the molecular formula C19H24N4O2 and a molecular weight of 340.43 g/mol. Its IUPAC name is ethyl 4-[(3S,5R)-3,5-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3S,5R)-3,5-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate
PubChem CID54167175
Molecular FormulaC19H24N4O2
Molecular Weight340.43 g/mol
Exact Mass340.19
IUPAC Nameethyl 4-[(3S,5R)-3,5-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C[C@@H](C)N(c3ncccn3)[C@@H](C)C2)cc1
InChIInChI=1S/C19H24N4O2/c1-4-25-18(24)16-6-8-17(9-7-16)22-12-14(2)23(15(3)13-22)19-20-10-5-11-21-19/h5-11,14-15H,4,12-13H2,1-3H3/t14-,15+
InChIKeyOSLXXHKNBNEKOT-GASCZTMLSA-N
XLogP2.76
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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ethyl 4-[(3R)-3-methylpiperazin-1-yl]benzoate
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CID 134540950
ethyl 4-[[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]amino]benzoate
CID 109030481
ethyl 4-[[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]amino]benzoate
CID 108500168
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CID 2736468
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ethyl 6-[4-(4-carbamoylphenyl)piperazin-1-yl]pyridine-3-carboxylate
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CID 68595475
ethyl 4-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propanoylamino]benzoate
CID 109030572
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CID 110672935

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S,5R)-3,5-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate?
The IUPAC name of ethyl 4-[(3S,5R)-3,5-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate (CID 54167175) is ethyl 4-[(3S,5R)-3,5-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[(3S,5R)-3,5-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[(3S,5R)-3,5-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate is CCOC(=O)c1ccc(N2C[C@@H](C)N(c3ncccn3)[C@@H](C)C2)cc1.
What is the InChIKey of ethyl 4-[(3S,5R)-3,5-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate?
The InChIKey is OSLXXHKNBNEKOT-GASCZTMLSA-N. The full InChI is InChI=1S/C19H24N4O2/c1-4-25-18(24)16-6-8-17(9-7-16)22-12-14(2)23(15(3)13-22)19-20-10-5-11-21-19/h5-11,14-15H,4,12-13H2,1-3H3/t14-,15+.
What are the key properties of ethyl 4-[(3S,5R)-3,5-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate?
ethyl 4-[(3S,5R)-3,5-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate has a molecular weight of 340.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S,5R)-3,5-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl]benzoate is sourced from PubChem (CID 54167175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).