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

C21H27N5O2 — CID 109342793

IUPAC[6-(2-methoxyethylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCOCCNc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)ncn1
InChIInChI=1S/C21H27N5O2/c1-28-15-9-22-20-16-19(23-17-24-20)21(27)26-13-11-25(12-14-26)10-5-8-18-6-3-2-4-7-18/h2-8,16-17H,9-15H2,1H3,(H,22,23,24)/b8-5+
InChIKeyMTTBXPMDLDUJGY-VMPITWQZSA-N
MW381.48 g/mol
LogP2.01
Rot. Bonds8

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

[6-(2-methoxyethylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (PubChem CID 109342793) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [6-(2-methoxyethylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-(2-methoxyethylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
PubChem CID109342793
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name[6-(2-methoxyethylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
SMILESCOCCNc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)ncn1
InChIInChI=1S/C21H27N5O2/c1-28-15-9-22-20-16-19(23-17-24-20)21(27)26-13-11-25(12-14-26)10-5-8-18-6-3-2-4-7-18/h2-8,16-17H,9-15H2,1H3,(H,22,23,24)/b8-5+
InChIKeyMTTBXPMDLDUJGY-VMPITWQZSA-N
XLogP2.01
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.01
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

[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-[6-(propan-2-ylamino)pyrimidin-4-yl]methanone
CID 109338701
[2-(2-methoxyethylamino)-6-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109323543
[5-(3-methoxypropylamino)pyrazin-2-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109276257
[4-(2-fluorophenyl)piperazin-1-yl]-[6-(2-methoxyethylamino)pyrimidin-4-yl]methanone
CID 109342792
[6-(butylamino)-2-methylpyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 109361609
[6-(3-methoxypropylamino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109341012
(5-methyl-1,2-oxazol-3-yl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 1246806
[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
N-(2-methoxyethyl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]pyrimidin-2-amine
CID 112885899
[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-(1,3-thiazol-4-yl)methanone
CID 110854625
3,4-dihydro-2H-quinolin-1-yl-[6-(2-methoxyethylamino)pyrimidin-4-yl]methanone
CID 109342821

Frequently Asked Questions

What is the IUPAC name of [6-(2-methoxyethylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The IUPAC name of [6-(2-methoxyethylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone (CID 109342793) is [6-(2-methoxyethylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone.
What is the SMILES notation for [6-(2-methoxyethylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The canonical SMILES for [6-(2-methoxyethylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is COCCNc1cc(C(=O)N2CCN(C/C=C/c3ccccc3)CC2)ncn1.
What is the InChIKey of [6-(2-methoxyethylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
The InChIKey is MTTBXPMDLDUJGY-VMPITWQZSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-28-15-9-22-20-16-19(23-17-24-20)21(27)26-13-11-25(12-14-26)10-5-8-18-6-3-2-4-7-18/h2-8,16-17H,9-15H2,1H3,(H,22,23,24)/b8-5+.
What are the key properties of [6-(2-methoxyethylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone?
[6-(2-methoxyethylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone has a molecular weight of 381.48 g/mol, XLogP of 2.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methoxyethylamino)pyrimidin-4-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone is sourced from PubChem (CID 109342793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).