6-ethyl-5-methyl-2-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]-1H-pyrimidin-3-ium

C18H32N5+ — CID 72923383

IUPAC6-ethyl-5-methyl-2-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]-1H-pyrimidin-3-ium
SMILESCCC1=C(C)C=[N+]=C(N2CCN(CC3CCCN(C)C3)CC2)N1
InChIInChI=1S/C18H31N5/c1-4-17-15(2)12-19-18(20-17)23-10-8-22(9-11-23)14-16-6-5-7-21(3)13-16/h12,16H,4-11,13-14H2,1-3H3/p+1
InChIKeyKINZHCBVHILPTE-UHFFFAOYSA-O
MW318.49 g/mol
LogP0.73
Rot. Bonds3

About 6-ethyl-5-methyl-2-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]-1H-pyrimidin-3-ium

6-ethyl-5-methyl-2-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]-1H-pyrimidin-3-ium (PubChem CID 72923383) has the molecular formula C18H32N5+ and a molecular weight of 318.49 g/mol. Its IUPAC name is 6-ethyl-5-methyl-2-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]-1H-pyrimidin-3-ium.

Molecular Properties

Compound Name6-ethyl-5-methyl-2-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]-1H-pyrimidin-3-ium
PubChem CID72923383
Molecular FormulaC18H32N5+
Molecular Weight318.49 g/mol
Exact Mass318.27
IUPAC Name6-ethyl-5-methyl-2-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]-1H-pyrimidin-3-ium
SMILESCCC1=C(C)C=[N+]=C(N2CCN(CC3CCCN(C)C3)CC2)N1
InChIInChI=1S/C18H31N5/c1-4-17-15(2)12-19-18(20-17)23-10-8-22(9-11-23)14-16-6-5-7-21(3)13-16/h12,16H,4-11,13-14H2,1-3H3/p+1
InChIKeyKINZHCBVHILPTE-UHFFFAOYSA-O
XLogP0.73
TPSA35.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-methyl-2-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]-1H-pyrimidin-3-ium?
The IUPAC name of 6-ethyl-5-methyl-2-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]-1H-pyrimidin-3-ium (CID 72923383) is 6-ethyl-5-methyl-2-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]-1H-pyrimidin-3-ium.
What is the SMILES notation for 6-ethyl-5-methyl-2-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]-1H-pyrimidin-3-ium?
The canonical SMILES for 6-ethyl-5-methyl-2-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]-1H-pyrimidin-3-ium is CCC1=C(C)C=[N+]=C(N2CCN(CC3CCCN(C)C3)CC2)N1.
What is the InChIKey of 6-ethyl-5-methyl-2-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]-1H-pyrimidin-3-ium?
The InChIKey is KINZHCBVHILPTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H31N5/c1-4-17-15(2)12-19-18(20-17)23-10-8-22(9-11-23)14-16-6-5-7-21(3)13-16/h12,16H,4-11,13-14H2,1-3H3/p+1.
What are the key properties of 6-ethyl-5-methyl-2-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]-1H-pyrimidin-3-ium?
6-ethyl-5-methyl-2-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]-1H-pyrimidin-3-ium has a molecular weight of 318.49 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-methyl-2-[4-[(1-methylpiperidin-3-yl)methyl]piperazin-1-yl]-1H-pyrimidin-3-ium is sourced from PubChem (CID 72923383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).