4-(5-bromopyrimidin-2-yl)-3-methylpiperazine-1-carbaldehyde;1-ethoxybutane

C16H27BrN4O2 — CID 145171547

IUPAC4-(5-bromopyrimidin-2-yl)-3-methylpiperazine-1-carbaldehyde;1-ethoxybutane
SMILESCC1CN(C=O)CCN1c1ncc(Br)cn1.CCCCOCC
InChIInChI=1S/C10H13BrN4O.C6H14O/c1-8-6-14(7-16)2-3-15(8)10-12-4-9(11)5-13-10;1-3-5-6-7-4-2/h4-5,7-8H,2-3,6H2,1H3;3-6H2,1-2H3
InChIKeyLGWFXKRTCHTUPG-UHFFFAOYSA-N
MW387.32 g/mol
LogP2.73
Rot. Bonds6

About 4-(5-bromopyrimidin-2-yl)-3-methylpiperazine-1-carbaldehyde;1-ethoxybutane

4-(5-bromopyrimidin-2-yl)-3-methylpiperazine-1-carbaldehyde;1-ethoxybutane (PubChem CID 145171547) has the molecular formula C16H27BrN4O2 and a molecular weight of 387.32 g/mol. Its IUPAC name is 4-(5-bromopyrimidin-2-yl)-3-methylpiperazine-1-carbaldehyde;1-ethoxybutane.

Molecular Properties

Compound Name4-(5-bromopyrimidin-2-yl)-3-methylpiperazine-1-carbaldehyde;1-ethoxybutane
PubChem CID145171547
Molecular FormulaC16H27BrN4O2
Molecular Weight387.32 g/mol
Exact Mass386.13
IUPAC Name4-(5-bromopyrimidin-2-yl)-3-methylpiperazine-1-carbaldehyde;1-ethoxybutane
SMILESCC1CN(C=O)CCN1c1ncc(Br)cn1.CCCCOCC
InChIInChI=1S/C10H13BrN4O.C6H14O/c1-8-6-14(7-16)2-3-15(8)10-12-4-9(11)5-13-10;1-3-5-6-7-4-2/h4-5,7-8H,2-3,6H2,1H3;3-6H2,1-2H3
InChIKeyLGWFXKRTCHTUPG-UHFFFAOYSA-N
XLogP2.73
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(5-bromopyrimidin-2-yl)-3-methylpiperazine-1-carbaldehyde;1-ethoxybutane?
The IUPAC name of 4-(5-bromopyrimidin-2-yl)-3-methylpiperazine-1-carbaldehyde;1-ethoxybutane (CID 145171547) is 4-(5-bromopyrimidin-2-yl)-3-methylpiperazine-1-carbaldehyde;1-ethoxybutane.
What is the SMILES notation for 4-(5-bromopyrimidin-2-yl)-3-methylpiperazine-1-carbaldehyde;1-ethoxybutane?
The canonical SMILES for 4-(5-bromopyrimidin-2-yl)-3-methylpiperazine-1-carbaldehyde;1-ethoxybutane is CC1CN(C=O)CCN1c1ncc(Br)cn1.CCCCOCC.
What is the InChIKey of 4-(5-bromopyrimidin-2-yl)-3-methylpiperazine-1-carbaldehyde;1-ethoxybutane?
The InChIKey is LGWFXKRTCHTUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O.C6H14O/c1-8-6-14(7-16)2-3-15(8)10-12-4-9(11)5-13-10;1-3-5-6-7-4-2/h4-5,7-8H,2-3,6H2,1H3;3-6H2,1-2H3.
What are the key properties of 4-(5-bromopyrimidin-2-yl)-3-methylpiperazine-1-carbaldehyde;1-ethoxybutane?
4-(5-bromopyrimidin-2-yl)-3-methylpiperazine-1-carbaldehyde;1-ethoxybutane has a molecular weight of 387.32 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromopyrimidin-2-yl)-3-methylpiperazine-1-carbaldehyde;1-ethoxybutane is sourced from PubChem (CID 145171547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).