[2-(butylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

C22H29N5O — CID 109296370

IUPAC[2-(butylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCCCCNc1nccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)n1
InChIInChI=1S/C22H29N5O/c1-2-3-12-23-22-24-13-11-20(25-22)21(28)27-17-15-26(16-18-27)14-7-10-19-8-5-4-6-9-19/h4-11,13H,2-3,12,14-18H2,1H3,(H,23,24,25)/b10-7+
InChIKeyGLFIYCUTJKHKEI-JXMROGBWSA-N
MW379.51 g/mol
LogP3.16
Rot. Bonds8

About [2-(butylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone

[2-(butylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 109296370) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is [2-(butylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(butylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID109296370
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name[2-(butylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCCCCNc1nccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)n1
InChIInChI=1S/C22H29N5O/c1-2-3-12-23-22-24-13-11-20(25-22)21(28)27-17-15-26(16-18-27)14-7-10-19-8-5-4-6-9-19/h4-11,13H,2-3,12,14-18H2,1H3,(H,23,24,25)/b10-7+
InChIKeyGLFIYCUTJKHKEI-JXMROGBWSA-N
XLogP3.16
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(cyclopropylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109295584
[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109361609
4-[2-(butylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109296322
(2-methylpyrimidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 55854973
[6-methyl-2-(propylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109318929
[2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109323543
N-pentyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidine-4-carboxamide
CID 109310482
[5-(3-methoxypropylamino)pyrazin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109276257
morpholin-4-yl-[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-4-yl]methanone
CID 109300569
(5-fluoro-6-methyl-2-pyridinyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 146074977
[2-[butyl(methyl)amino]-4-pyridinyl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109174503
piperidin-1-yl-[2-(propylamino)pyrimidin-4-yl]methanone
CID 109294729

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of [2-(butylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 109296370) is [2-(butylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-(butylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-(butylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is CCCCNc1nccc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)n1.
What is the InChIKey of [2-(butylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is GLFIYCUTJKHKEI-JXMROGBWSA-N. The full InChI is InChI=1S/C22H29N5O/c1-2-3-12-23-22-24-13-11-20(25-22)21(28)27-17-15-26(16-18-27)14-7-10-19-8-5-4-6-9-19/h4-11,13H,2-3,12,14-18H2,1H3,(H,23,24,25)/b10-7+.
What are the key properties of [2-(butylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
[2-(butylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 379.51 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 109296370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).