ethyl 2-[(2S)-4-(6-chloro-5-fluoropyrimidin-4-yl)-2-(methoxymethyl)piperazin-1-yl]acetate

C14H20ClFN4O3 — CID 131996967

IUPACethyl 2-[(2S)-4-(6-chloro-5-fluoropyrimidin-4-yl)-2-(methoxymethyl)piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2ncnc(Cl)c2F)C[C@H]1COC
InChIInChI=1S/C14H20ClFN4O3/c1-3-23-11(21)7-19-4-5-20(6-10(19)8-22-2)14-12(16)13(15)17-9-18-14/h9-10H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyIFIHYLGTMHFSDP-JTQLQIEISA-N
MW346.79 g/mol
LogP0.97
Rot. Bonds6

About ethyl 2-[(2S)-4-(6-chloro-5-fluoropyrimidin-4-yl)-2-(methoxymethyl)piperazin-1-yl]acetate

ethyl 2-[(2S)-4-(6-chloro-5-fluoropyrimidin-4-yl)-2-(methoxymethyl)piperazin-1-yl]acetate (PubChem CID 131996967) has the molecular formula C14H20ClFN4O3 and a molecular weight of 346.79 g/mol. Its IUPAC name is ethyl 2-[(2S)-4-(6-chloro-5-fluoropyrimidin-4-yl)-2-(methoxymethyl)piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-4-(6-chloro-5-fluoropyrimidin-4-yl)-2-(methoxymethyl)piperazin-1-yl]acetate
PubChem CID131996967
Molecular FormulaC14H20ClFN4O3
Molecular Weight346.79 g/mol
Exact Mass346.12
IUPAC Nameethyl 2-[(2S)-4-(6-chloro-5-fluoropyrimidin-4-yl)-2-(methoxymethyl)piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2ncnc(Cl)c2F)C[C@H]1COC
InChIInChI=1S/C14H20ClFN4O3/c1-3-23-11(21)7-19-4-5-20(6-10(19)8-22-2)14-12(16)13(15)17-9-18-14/h9-10H,3-8H2,1-2H3/t10-/m0/s1
InChIKeyIFIHYLGTMHFSDP-JTQLQIEISA-N
XLogP0.97
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-4-(6-chloro-5-fluoropyrimidin-4-yl)-2-(methoxymethyl)piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[(2S)-4-(6-chloro-5-fluoropyrimidin-4-yl)-2-(methoxymethyl)piperazin-1-yl]acetate (CID 131996967) is ethyl 2-[(2S)-4-(6-chloro-5-fluoropyrimidin-4-yl)-2-(methoxymethyl)piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S)-4-(6-chloro-5-fluoropyrimidin-4-yl)-2-(methoxymethyl)piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(2S)-4-(6-chloro-5-fluoropyrimidin-4-yl)-2-(methoxymethyl)piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2ncnc(Cl)c2F)C[C@H]1COC.
What is the InChIKey of ethyl 2-[(2S)-4-(6-chloro-5-fluoropyrimidin-4-yl)-2-(methoxymethyl)piperazin-1-yl]acetate?
The InChIKey is IFIHYLGTMHFSDP-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20ClFN4O3/c1-3-23-11(21)7-19-4-5-20(6-10(19)8-22-2)14-12(16)13(15)17-9-18-14/h9-10H,3-8H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl 2-[(2S)-4-(6-chloro-5-fluoropyrimidin-4-yl)-2-(methoxymethyl)piperazin-1-yl]acetate?
ethyl 2-[(2S)-4-(6-chloro-5-fluoropyrimidin-4-yl)-2-(methoxymethyl)piperazin-1-yl]acetate has a molecular weight of 346.79 g/mol, XLogP of 0.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-4-(6-chloro-5-fluoropyrimidin-4-yl)-2-(methoxymethyl)piperazin-1-yl]acetate is sourced from PubChem (CID 131996967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).