ethyl formate;methanol;3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanal

C18H32N4O5 — CID 153358534

IUPACethyl formate;methanol;3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanal
SMILESCCOC=O.CO.Cc1cnc(N2CCN(CCOCCC=O)CC2)nc1
InChIInChI=1S/C14H22N4O2.C3H6O2.CH4O/c1-13-11-15-14(16-12-13)18-5-3-17(4-6-18)7-10-20-9-2-8-19;1-2-5-3-4;1-2/h8,11-12H,2-7,9-10H2,1H3;3H,2H2,1H3;2H,1H3
InChIKeySZGZVGRIMFEDSB-UHFFFAOYSA-N
MW384.48 g/mol
LogP0.30
Rot. Bonds9

About ethyl formate;methanol;3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanal

ethyl formate;methanol;3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanal (PubChem CID 153358534) has the molecular formula C18H32N4O5 and a molecular weight of 384.48 g/mol. Its IUPAC name is ethyl formate;methanol;3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanal.

Molecular Properties

Compound Nameethyl formate;methanol;3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanal
PubChem CID153358534
Molecular FormulaC18H32N4O5
Molecular Weight384.48 g/mol
Exact Mass384.24
IUPAC Nameethyl formate;methanol;3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanal
SMILESCCOC=O.CO.Cc1cnc(N2CCN(CCOCCC=O)CC2)nc1
InChIInChI=1S/C14H22N4O2.C3H6O2.CH4O/c1-13-11-15-14(16-12-13)18-5-3-17(4-6-18)7-10-20-9-2-8-19;1-2-5-3-4;1-2/h8,11-12H,2-7,9-10H2,1H3;3H,2H2,1H3;2H,1H3
InChIKeySZGZVGRIMFEDSB-UHFFFAOYSA-N
XLogP0.30
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl formate;methanol;3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanal?
The IUPAC name of ethyl formate;methanol;3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanal (CID 153358534) is ethyl formate;methanol;3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanal.
What is the SMILES notation for ethyl formate;methanol;3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanal?
The canonical SMILES for ethyl formate;methanol;3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanal is CCOC=O.CO.Cc1cnc(N2CCN(CCOCCC=O)CC2)nc1.
What is the InChIKey of ethyl formate;methanol;3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanal?
The InChIKey is SZGZVGRIMFEDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2.C3H6O2.CH4O/c1-13-11-15-14(16-12-13)18-5-3-17(4-6-18)7-10-20-9-2-8-19;1-2-5-3-4;1-2/h8,11-12H,2-7,9-10H2,1H3;3H,2H2,1H3;2H,1H3.
What are the key properties of ethyl formate;methanol;3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanal?
ethyl formate;methanol;3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanal has a molecular weight of 384.48 g/mol, XLogP of 0.30, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl formate;methanol;3-[2-[4-(5-methylpyrimidin-2-yl)piperazin-1-yl]ethoxy]propanal is sourced from PubChem (CID 153358534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).