ethyl 3-[4-(6-chloro-5-fluoropyrimidin-4-yl)piperazin-1-yl]propanoate

C13H18ClFN4O2 — CID 125483093

IUPACethyl 3-[4-(6-chloro-5-fluoropyrimidin-4-yl)piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ncnc(Cl)c2F)CC1
InChIInChI=1S/C13H18ClFN4O2/c1-2-21-10(20)3-4-18-5-7-19(8-6-18)13-11(15)12(14)16-9-17-13/h9H,2-8H2,1H3
InChIKeyYLSSEERCGPVOND-UHFFFAOYSA-N
MW316.76 g/mol
LogP1.34
Rot. Bonds5

About ethyl 3-[4-(6-chloro-5-fluoropyrimidin-4-yl)piperazin-1-yl]propanoate

ethyl 3-[4-(6-chloro-5-fluoropyrimidin-4-yl)piperazin-1-yl]propanoate (PubChem CID 125483093) has the molecular formula C13H18ClFN4O2 and a molecular weight of 316.76 g/mol. Its IUPAC name is ethyl 3-[4-(6-chloro-5-fluoropyrimidin-4-yl)piperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(6-chloro-5-fluoropyrimidin-4-yl)piperazin-1-yl]propanoate
PubChem CID125483093
Molecular FormulaC13H18ClFN4O2
Molecular Weight316.76 g/mol
Exact Mass316.11
IUPAC Nameethyl 3-[4-(6-chloro-5-fluoropyrimidin-4-yl)piperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ncnc(Cl)c2F)CC1
InChIInChI=1S/C13H18ClFN4O2/c1-2-21-10(20)3-4-18-5-7-19(8-6-18)13-11(15)12(14)16-9-17-13/h9H,2-8H2,1H3
InChIKeyYLSSEERCGPVOND-UHFFFAOYSA-N
XLogP1.34
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.76
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(6-chloro-5-fluoropyrimidin-4-yl)piperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-(6-chloro-5-fluoropyrimidin-4-yl)piperazin-1-yl]propanoate (CID 125483093) is ethyl 3-[4-(6-chloro-5-fluoropyrimidin-4-yl)piperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-(6-chloro-5-fluoropyrimidin-4-yl)piperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-(6-chloro-5-fluoropyrimidin-4-yl)piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2ncnc(Cl)c2F)CC1.
What is the InChIKey of ethyl 3-[4-(6-chloro-5-fluoropyrimidin-4-yl)piperazin-1-yl]propanoate?
The InChIKey is YLSSEERCGPVOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN4O2/c1-2-21-10(20)3-4-18-5-7-19(8-6-18)13-11(15)12(14)16-9-17-13/h9H,2-8H2,1H3.
What are the key properties of ethyl 3-[4-(6-chloro-5-fluoropyrimidin-4-yl)piperazin-1-yl]propanoate?
ethyl 3-[4-(6-chloro-5-fluoropyrimidin-4-yl)piperazin-1-yl]propanoate has a molecular weight of 316.76 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(6-chloro-5-fluoropyrimidin-4-yl)piperazin-1-yl]propanoate is sourced from PubChem (CID 125483093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).