1-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone

C20H29N5O2 — CID 109364421

IUPAC1-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(NCCC3=CCCCC3)nc(C)n2)CC1
InChIInChI=1S/C20H29N5O2/c1-15-22-18(20(27)25-12-10-24(11-13-25)16(2)26)14-19(23-15)21-9-8-17-6-4-3-5-7-17/h6,14H,3-5,7-13H2,1-2H3,(H,21,22,23)
InChIKeyBAJRQJCWTKEGHD-UHFFFAOYSA-N
MW371.49 g/mol
LogP2.39
Rot. Bonds5

About 1-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 109364421) has the molecular formula C20H29N5O2 and a molecular weight of 371.49 g/mol. Its IUPAC name is 1-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID109364421
Molecular FormulaC20H29N5O2
Molecular Weight371.49 g/mol
Exact Mass371.23
IUPAC Name1-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2cc(NCCC3=CCCCC3)nc(C)n2)CC1
InChIInChI=1S/C20H29N5O2/c1-15-22-18(20(27)25-12-10-24(11-13-25)16(2)26)14-19(23-15)21-9-8-17-6-4-3-5-7-17/h6,14H,3-5,7-13H2,1-2H3,(H,21,22,23)
InChIKeyBAJRQJCWTKEGHD-UHFFFAOYSA-N
XLogP2.39
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 52.39
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

1-[4-[4-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112911054
1-[4-[6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109367835
N-cycloheptyl-6-[2-(cyclohexen-1-yl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109364455
6-[2-(cyclohexen-1-yl)ethylamino]-2-methyl-N-(2-phenylethyl)pyrimidine-4-carboxamide
CID 109364440
[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109323265
N-[2-(cyclohexen-1-yl)ethyl]-6-[2-(4-fluorophenyl)ethylamino]-2-methylpyrimidine-4-carboxamide
CID 109364552
6-[2-(cyclohexen-1-yl)ethylamino]-N-ethyl-2-methyl-N-phenylpyrimidine-4-carboxamide
CID 109364480
6-[2-(cyclohexen-1-yl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]-2-methylpyrimidine-4-carboxamide
CID 109364446
ethyl 4-[5-[2-(cyclohexen-1-yl)ethylamino]pyrazine-2-carbonyl]piperazine-1-carboxylate
CID 109275554
N-[2-(cyclopenten-1-yl)ethyl]-2,6-dimethylpyrimidin-4-amine
CID 103844282
6-N-[2-(cyclohexen-1-yl)ethyl]-2-methyl-4-N-prop-2-enylpyrimidine-4,6-diamine
CID 112867644
1-[4-[6-[2-(3-methoxyphenyl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone
CID 109367837

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone (CID 109364421) is 1-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2cc(NCCC3=CCCCC3)nc(C)n2)CC1.
What is the InChIKey of 1-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is BAJRQJCWTKEGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2/c1-15-22-18(20(27)25-12-10-24(11-13-25)16(2)26)14-19(23-15)21-9-8-17-6-4-3-5-7-17/h6,14H,3-5,7-13H2,1-2H3,(H,21,22,23).
What are the key properties of 1-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone?
1-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 371.49 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[2-(cyclohexen-1-yl)ethylamino]-2-methylpyrimidine-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 109364421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).