ethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]propanoate

C17H26ClN5O3 — CID 59689550

IUPACethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCN(c2ccnc(Cl)n2)CC1C(C)C
InChIInChI=1S/C17H26ClN5O3/c1-4-26-15(24)6-8-20-17(25)23-10-9-22(11-13(23)12(2)3)14-5-7-19-16(18)21-14/h5,7,12-13H,4,6,8-11H2,1-3H3,(H,20,25)
InChIKeySPLXDYZWYWSEQQ-UHFFFAOYSA-N
MW383.88 g/mol
LogP1.94
Rot. Bonds6

About ethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]propanoate

ethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]propanoate (PubChem CID 59689550) has the molecular formula C17H26ClN5O3 and a molecular weight of 383.88 g/mol. Its IUPAC name is ethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]propanoate
PubChem CID59689550
Molecular FormulaC17H26ClN5O3
Molecular Weight383.88 g/mol
Exact Mass383.17
IUPAC Nameethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)N1CCN(c2ccnc(Cl)n2)CC1C(C)C
InChIInChI=1S/C17H26ClN5O3/c1-4-26-15(24)6-8-20-17(25)23-10-9-22(11-13(23)12(2)3)14-5-7-19-16(18)21-14/h5,7,12-13H,4,6,8-11H2,1-3H3,(H,20,25)
InChIKeySPLXDYZWYWSEQQ-UHFFFAOYSA-N
XLogP1.94
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]propanoate (CID 59689550) is ethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)N1CCN(c2ccnc(Cl)n2)CC1C(C)C.
What is the InChIKey of ethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]propanoate?
The InChIKey is SPLXDYZWYWSEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN5O3/c1-4-26-15(24)6-8-20-17(25)23-10-9-22(11-13(23)12(2)3)14-5-7-19-16(18)21-14/h5,7,12-13H,4,6,8-11H2,1-3H3,(H,20,25).
What are the key properties of ethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]propanoate?
ethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]propanoate has a molecular weight of 383.88 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-(2-chloropyrimidin-4-yl)-2-propan-2-ylpiperazine-1-carbonyl]amino]propanoate is sourced from PubChem (CID 59689550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).