1-[4-[4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]benzoyl]piperazin-1-yl]prop-2-en-1-one

C21H25N5O3 — CID 172887233

IUPAC1-[4-[4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]benzoyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2ccc(Nc3nc(C)cc(OCC)n3)cc2)CC1
InChIInChI=1S/C21H25N5O3/c1-4-19(27)25-10-12-26(13-11-25)20(28)16-6-8-17(9-7-16)23-21-22-15(3)14-18(24-21)29-5-2/h4,6-9,14H,1,5,10-13H2,2-3H3,(H,22,23,24)
InChIKeyCMRLOZXJPOQJAR-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.40
Rot. Bonds6

About 1-[4-[4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]benzoyl]piperazin-1-yl]prop-2-en-1-one

1-[4-[4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]benzoyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 172887233) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[4-[4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]benzoyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]benzoyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID172887233
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name1-[4-[4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]benzoyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(C(=O)c2ccc(Nc3nc(C)cc(OCC)n3)cc2)CC1
InChIInChI=1S/C21H25N5O3/c1-4-19(27)25-10-12-26(13-11-25)20(28)16-6-8-17(9-7-16)23-21-22-15(3)14-18(24-21)29-5-2/h4,6-9,14H,1,5,10-13H2,2-3H3,(H,22,23,24)
InChIKeyCMRLOZXJPOQJAR-UHFFFAOYSA-N
XLogP2.40
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-ethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 172888753
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 53047653
4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 107793279
methyl 4-[[4-(4-ethylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]benzoate
CID 109326253
ethyl 4-[2-(4-ethoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112923322
ethyl 4-[2-(4-propan-2-ylanilino)pyrimidine-5-carbonyl]piperazine-1-carboxylate
CID 109261894
1-[4-[[4-(4-acetylpiperazine-1-carbonyl)-6-methylpyrimidin-2-yl]amino]phenyl]ethanone
CID 109326746
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122348327
[4-[6-methyl-2-(4-methylanilino)pyrimidin-4-yl]piperazin-1-yl]-(4-phenoxyphenyl)methanone
CID 122348394
4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]benzoic acid
CID 66331884
[4-(4-ethoxy-6-methylpyrimidin-2-yl)piperazin-1-yl]-[4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone
CID 86905482
[4-[(4-methylpyrimidin-2-yl)amino]phenyl]-piperazin-1-ylmethanone
CID 142946306

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]benzoyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]benzoyl]piperazin-1-yl]prop-2-en-1-one (CID 172887233) is 1-[4-[4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]benzoyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]benzoyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]benzoyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(C(=O)c2ccc(Nc3nc(C)cc(OCC)n3)cc2)CC1.
What is the InChIKey of 1-[4-[4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]benzoyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is CMRLOZXJPOQJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-4-19(27)25-10-12-26(13-11-25)20(28)16-6-8-17(9-7-16)23-21-22-15(3)14-18(24-21)29-5-2/h4,6-9,14H,1,5,10-13H2,2-3H3,(H,22,23,24).
What are the key properties of 1-[4-[4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]benzoyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]benzoyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 395.46 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(4-ethoxy-6-methylpyrimidin-2-yl)amino]benzoyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 172887233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).