[(1S)-cyclohex-3-en-1-yl]-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methanone

C18H26N4O2 — CID 95294197

IUPAC[(1S)-cyclohex-3-en-1-yl]-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCCOc1cc(C)nc(N2CCN(C(=O)[C@@H]3CC=CCC3)CC2)n1
InChIInChI=1S/C18H26N4O2/c1-3-24-16-13-14(2)19-18(20-16)22-11-9-21(10-12-22)17(23)15-7-5-4-6-8-15/h4-5,13,15H,3,6-12H2,1-2H3/t15-/m1/s1
InChIKeyQKVAOMLAERFHAJ-OAHLLOKOSA-N
MW330.43 g/mol
LogP2.19
Rot. Bonds4

About [(1S)-cyclohex-3-en-1-yl]-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methanone

[(1S)-cyclohex-3-en-1-yl]-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methanone (PubChem CID 95294197) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is [(1S)-cyclohex-3-en-1-yl]-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(1S)-cyclohex-3-en-1-yl]-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methanone
PubChem CID95294197
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Name[(1S)-cyclohex-3-en-1-yl]-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methanone
SMILESCCOc1cc(C)nc(N2CCN(C(=O)[C@@H]3CC=CCC3)CC2)n1
InChIInChI=1S/C18H26N4O2/c1-3-24-16-13-14(2)19-18(20-16)22-11-9-21(10-12-22)17(23)15-7-5-4-6-8-15/h4-5,13,15H,3,6-12H2,1-2H3/t15-/m1/s1
InChIKeyQKVAOMLAERFHAJ-OAHLLOKOSA-N
XLogP2.19
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S)-cyclohex-3-en-1-yl]-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methanone with MolForge

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Related Compounds

cyclohex-3-en-1-yl-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methanone
CID 56814584
1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-ol
CID 3228712
ethyl 4-[(1S)-cyclohex-3-ene-1-carbonyl]piperazine-1-carboxylate
CID 94459894
[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 86949257
1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 95291866
1-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-[(2R)-oxolan-2-yl]propan-1-one
CID 95308710
1-[1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-yl]ethanamine
CID 112634894
[5-chloro-6-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-pyridinyl]-piperidin-1-ylmethanone
CID 133294918
1-(4-methyl-6-propoxypyrimidin-2-yl)piperidine-4-carboxylic acid
CID 115972892
N-(cyclopropylmethyl)-1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-amine
CID 115973572
[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 86905482
1-[1-(4-ethoxy-6-methylpyrimidin-2-yl)piperidin-4-yl]-N-methylmethanamine
CID 112634859

Frequently Asked Questions

What is the IUPAC name of [(1S)-cyclohex-3-en-1-yl]-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methanone?
The IUPAC name of [(1S)-cyclohex-3-en-1-yl]-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methanone (CID 95294197) is [(1S)-cyclohex-3-en-1-yl]-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [(1S)-cyclohex-3-en-1-yl]-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methanone?
The canonical SMILES for [(1S)-cyclohex-3-en-1-yl]-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methanone is CCOc1cc(C)nc(N2CCN(C(=O)[C@@H]3CC=CCC3)CC2)n1.
What is the InChIKey of [(1S)-cyclohex-3-en-1-yl]-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methanone?
The InChIKey is QKVAOMLAERFHAJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-3-24-16-13-14(2)19-18(20-16)22-11-9-21(10-12-22)17(23)15-7-5-4-6-8-15/h4-5,13,15H,3,6-12H2,1-2H3/t15-/m1/s1.
What are the key properties of [(1S)-cyclohex-3-en-1-yl]-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methanone?
[(1S)-cyclohex-3-en-1-yl]-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methanone has a molecular weight of 330.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-cyclohex-3-en-1-yl]-[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 95294197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).