cyclohex-3-en-1-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone

C16H22N4O2 — CID 56814584

IUPACcyclohex-3-en-1-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCOc1ccnc(N2CCN(C(=O)C3CC=CCC3)CC2)n1
InChIInChI=1S/C16H22N4O2/c1-22-14-7-8-17-16(18-14)20-11-9-19(10-12-20)15(21)13-5-3-2-4-6-13/h2-3,7-8,13H,4-6,9-12H2,1H3
InChIKeyQQMDRHRKWBFRFW-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.49
Rot. Bonds3

About cyclohex-3-en-1-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone

cyclohex-3-en-1-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone (PubChem CID 56814584) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is cyclohex-3-en-1-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclohex-3-en-1-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone
PubChem CID56814584
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Namecyclohex-3-en-1-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCOc1ccnc(N2CCN(C(=O)C3CC=CCC3)CC2)n1
InChIInChI=1S/C16H22N4O2/c1-22-14-7-8-17-16(18-14)20-11-9-19(10-12-20)15(21)13-5-3-2-4-6-13/h2-3,7-8,13H,4-6,9-12H2,1H3
InChIKeyQQMDRHRKWBFRFW-UHFFFAOYSA-N
XLogP1.49
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of cyclohex-3-en-1-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone (CID 56814584) is cyclohex-3-en-1-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for cyclohex-3-en-1-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for cyclohex-3-en-1-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone is COc1ccnc(N2CCN(C(=O)C3CC=CCC3)CC2)n1.
What is the InChIKey of cyclohex-3-en-1-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone?
The InChIKey is QQMDRHRKWBFRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-22-14-7-8-17-16(18-14)20-11-9-19(10-12-20)15(21)13-5-3-2-4-6-13/h2-3,7-8,13H,4-6,9-12H2,1H3.
What are the key properties of cyclohex-3-en-1-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone?
cyclohex-3-en-1-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone has a molecular weight of 302.38 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 56814584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).