methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate

C13H20N4O2 — CID 43537360

IUPACmethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
SMILESCOC(=O)CC(C)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H20N4O2/c1-11(10-12(18)19-2)16-6-8-17(9-7-16)13-14-4-3-5-15-13/h3-5,11H,6-10H2,1-2H3
InChIKeyRCDLLDBLQYQYJP-UHFFFAOYSA-N
MW264.33 g/mol
LogP0.55
Rot. Bonds4

About methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate

methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate (PubChem CID 43537360) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
PubChem CID43537360
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Namemethyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
SMILESCOC(=O)CC(C)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C13H20N4O2/c1-11(10-12(18)19-2)16-6-8-17(9-7-16)13-14-4-3-5-15-13/h3-5,11H,6-10H2,1-2H3
InChIKeyRCDLLDBLQYQYJP-UHFFFAOYSA-N
XLogP0.55
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099
N-methyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine
CID 55070322
methyl (3S)-3-piperidin-1-ylbutanoate
CID 93106362
1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanol
CID 21279253
N-propan-2-yl-3-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine
CID 62425156
N-(2,2-dimethoxyethyl)-2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 108530043
N-propyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine
CID 62425155
N-(2-methylpropyl)-3-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-amine
CID 62425336
4-amino-N-methyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)butanamide
CID 66428194
methyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate
CID 62993471
N-propan-2-yl-2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 109246934
N-(2-methylbutan-2-yl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 74628749

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate?
The IUPAC name of methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate (CID 43537360) is methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate.
What is the SMILES notation for methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate?
The canonical SMILES for methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate is COC(=O)CC(C)N1CCN(c2ncccn2)CC1.
What is the InChIKey of methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate?
The InChIKey is RCDLLDBLQYQYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-11(10-12(18)19-2)16-6-8-17(9-7-16)13-14-4-3-5-15-13/h3-5,11H,6-10H2,1-2H3.
What are the key properties of methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate?
methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate has a molecular weight of 264.33 g/mol, XLogP of 0.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate is sourced from PubChem (CID 43537360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).