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

C23H31N5O — CID 109361609

IUPAC[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCCCCNc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)nc(C)n1
InChIInChI=1S/C23H31N5O/c1-3-4-12-24-22-18-21(25-19(2)26-22)23(29)28-16-14-27(15-17-28)13-8-11-20-9-6-5-7-10-20/h5-11,18H,3-4,12-17H2,1-2H3,(H,24,25,26)/b11-8+
InChIKeyHXFYUHNSVCCRHM-DHZHZOJOSA-N
MW393.54 g/mol
LogP3.47
Rot. Bonds8

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

[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 109361609) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is [6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID109361609
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCCCCNc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)nc(C)n1
InChIInChI=1S/C23H31N5O/c1-3-4-12-24-22-18-21(25-19(2)26-22)23(29)28-16-14-27(15-17-28)13-8-11-20-9-6-5-7-10-20/h5-11,18H,3-4,12-17H2,1-2H3,(H,24,25,26)/b11-8+
InChIKeyHXFYUHNSVCCRHM-DHZHZOJOSA-N
XLogP3.47
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[2-(butylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109296370
[6-methyl-2-(propylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109318929
(2-methylpyrimidin-4-yl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 55854973
[5-(3-methoxypropylamino)pyrazin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109276257
(5-methyl-1,2-oxazol-3-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1246806
[6-(butylamino)-2-phenylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 112852230
[6-(butylamino)-2-methylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 75538795
[6-(2-methoxyethylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109342793
[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109361604
[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 109361605
[2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109323543
(2-cyclopropyl-6-methylpyrimidin-4-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 171148554

Frequently Asked Questions

What is the IUPAC name of [6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of [6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 109361609) is [6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for [6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for [6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is CCCCNc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)nc(C)n1.
What is the InChIKey of [6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is HXFYUHNSVCCRHM-DHZHZOJOSA-N. The full InChI is InChI=1S/C23H31N5O/c1-3-4-12-24-22-18-21(25-19(2)26-22)23(29)28-16-14-27(15-17-28)13-8-11-20-9-6-5-7-10-20/h5-11,18H,3-4,12-17H2,1-2H3,(H,24,25,26)/b11-8+.
What are the key properties of [6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 393.54 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 109361609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).