[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

C20H31N5O — CID 109323265

IUPAC[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(C)nc(NCCC3=CCCCC3)n2)CC1
InChIInChI=1S/C20H31N5O/c1-3-24-11-13-25(14-12-24)19(26)18-15-16(2)22-20(23-18)21-10-9-17-7-5-4-6-8-17/h7,15H,3-6,8-14H2,1-2H3,(H,21,22,23)
InChIKeyAXABMZKBSREYMC-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.87
Rot. Bonds6

About [2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 109323265) has the molecular formula C20H31N5O and a molecular weight of 357.50 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID109323265
Molecular FormulaC20H31N5O
Molecular Weight357.50 g/mol
Exact Mass357.25
IUPAC Name[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(C)nc(NCCC3=CCCCC3)n2)CC1
InChIInChI=1S/C20H31N5O/c1-3-24-11-13-25(14-12-24)19(26)18-15-16(2)22-20(23-18)21-10-9-17-7-5-4-6-8-17/h7,15H,3-6,8-14H2,1-2H3,(H,21,22,23)
InChIKeyAXABMZKBSREYMC-UHFFFAOYSA-N
XLogP2.87
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-ethylpiperazin-1-yl)-[6-methyl-2-(3-methylbutylamino)pyrimidin-4-yl]methanone
CID 109326189
N-[2-(cyclohexen-1-yl)ethyl]-6-methyl-2-(propylamino)pyrimidine-4-carboxamide
CID 109318871
ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112911230
1-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109364421
ethyl 4-[2-[2-(cyclohexen-1-yl)ethylamino]pyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109299362
N-(4-acetamidophenyl)-2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109323353
(4-methylpiperazin-1-yl)-[6-methyl-2-(propylamino)pyrimidin-4-yl]methanone
CID 109318879
2-[2-(cyclohexen-1-yl)ethylamino]-N-(3,4-difluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109323370
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxamide
CID 109323407
N-[2-(cyclohexen-1-yl)ethyl]-4-(4-ethylpiperazine-1-carbonyl)benzamide
CID 109045001
[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109321773
(2-anilino-6-methylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 109326196

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (CID 109323265) is [2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cc(C)nc(NCCC3=CCCCC3)n2)CC1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is AXABMZKBSREYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O/c1-3-24-11-13-25(14-12-24)19(26)18-15-16(2)22-20(23-18)21-10-9-17-7-5-4-6-8-17/h7,15H,3-6,8-14H2,1-2H3,(H,21,22,23).
What are the key properties of [2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 357.50 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 109323265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).