[2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C22H29N5O2 — CID 109323543

IUPAC[2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCOCCNc1nc(C)cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)n1
InChIInChI=1S/C22H29N5O2/c1-18-17-20(25-22(24-18)23-10-16-29-2)21(28)27-14-12-26(13-15-27)11-6-9-19-7-4-3-5-8-19/h3-9,17H,10-16H2,1-2H3,(H,23,24,25)/b9-6+
InChIKeyTVELMJTYJLGSEO-RMKNXTFCSA-N
MW395.51 g/mol
LogP2.31
Rot. Bonds8

About [2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 109323543) has the molecular formula C22H29N5O2 and a molecular weight of 395.51 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID109323543
Molecular FormulaC22H29N5O2
Molecular Weight395.51 g/mol
Exact Mass395.23
IUPAC Name[2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCOCCNc1nc(C)cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)n1
InChIInChI=1S/C22H29N5O2/c1-18-17-20(25-22(24-18)23-10-16-29-2)21(28)27-14-12-26(13-15-27)11-6-9-19-7-4-3-5-8-19/h3-9,17H,10-16H2,1-2H3,(H,23,24,25)/b9-6+
InChIKeyTVELMJTYJLGSEO-RMKNXTFCSA-N
XLogP2.31
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[6-methyl-2-(propylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109318929
[6-(2-methoxyethylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109342793
(2-cyclopropyl-6-methylpyrimidin-4-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 171148554
ethyl 4-[2-(2-methoxyethylamino)-6-methylpyrimidine-4-carbonyl]piperazine-1-carboxylate
CID 109323537
(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109321596
[5-(3-methoxypropylamino)pyrazin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109276257
[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109361609
[2-(butylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109296370
N-(2-methoxyethyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-amine
CID 112885899
(5-methyl-1,2-oxazol-3-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1246806
[2-(cyclopropylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109295584
(2-methylpyrimidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 55854973

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 109323543) is [2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is COCCNc1nc(C)cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)n1.
What is the InChIKey of [2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is TVELMJTYJLGSEO-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H29N5O2/c1-18-17-20(25-22(24-18)23-10-16-29-2)21(28)27-14-12-26(13-15-27)11-6-9-19-7-4-3-5-8-19/h3-9,17H,10-16H2,1-2H3,(H,23,24,25)/b9-6+.
What are the key properties of [2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
[2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 395.51 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 109323543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).