2-(diethylamino)-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;methyl formate

C22H31N5O3 — CID 143530105

IUPAC2-(diethylamino)-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;methyl formate
SMILESCCN(CC)CC(=O)N1CCN(c2ccc(-c3ncccn3)cc2)CC1.COC=O
InChIInChI=1S/C20H27N5O.C2H4O2/c1-3-23(4-2)16-19(26)25-14-12-24(13-15-25)18-8-6-17(7-9-18)20-21-10-5-11-22-20;1-4-2-3/h5-11H,3-4,12-16H2,1-2H3;2H,1H3
InChIKeySECNFNXTMHKKFE-UHFFFAOYSA-N
MW413.52 g/mol
LogP1.92
Rot. Bonds7

About 2-(diethylamino)-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;methyl formate

2-(diethylamino)-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;methyl formate (PubChem CID 143530105) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-(diethylamino)-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;methyl formate.

Molecular Properties

Compound Name2-(diethylamino)-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;methyl formate
PubChem CID143530105
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name2-(diethylamino)-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;methyl formate
SMILESCCN(CC)CC(=O)N1CCN(c2ccc(-c3ncccn3)cc2)CC1.COC=O
InChIInChI=1S/C20H27N5O.C2H4O2/c1-3-23(4-2)16-19(26)25-14-12-24(13-15-25)18-8-6-17(7-9-18)20-21-10-5-11-22-20;1-4-2-3/h5-11H,3-4,12-16H2,1-2H3;2H,1H3
InChIKeySECNFNXTMHKKFE-UHFFFAOYSA-N
XLogP1.92
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
4-[4-[2-(diethylamino)acetyl]piperazin-1-yl]benzonitrile
CID 133287871
ethane;methyl 3-(1-methoxyethyl)-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidine-3-carboxylate
CID 143530072
N-ethyl-2-[ethyl-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]acetamide
CID 9433381
N-[1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethyl]pyrrolidin-3-yl]formamide
CID 150527154
N-ethyl-2-[ethyl-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]amino]acetamide
CID 9433175
2-(N-ethylanilino)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 56537209
1-[4-(5-chloropyrimidin-4-yl)piperazin-1-yl]-2-(diethylamino)ethanone
CID 133481333
N-methyl-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 35560039
3-[(3S)-1-[2-(diethylamino)acetyl]piperidin-3-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 25365297
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 110389220
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylsulfanylethanone
CID 7753218

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;methyl formate?
The IUPAC name of 2-(diethylamino)-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;methyl formate (CID 143530105) is 2-(diethylamino)-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;methyl formate.
What is the SMILES notation for 2-(diethylamino)-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;methyl formate?
The canonical SMILES for 2-(diethylamino)-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;methyl formate is CCN(CC)CC(=O)N1CCN(c2ccc(-c3ncccn3)cc2)CC1.COC=O.
What is the InChIKey of 2-(diethylamino)-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;methyl formate?
The InChIKey is SECNFNXTMHKKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O.C2H4O2/c1-3-23(4-2)16-19(26)25-14-12-24(13-15-25)18-8-6-17(7-9-18)20-21-10-5-11-22-20;1-4-2-3/h5-11H,3-4,12-16H2,1-2H3;2H,1H3.
What are the key properties of 2-(diethylamino)-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;methyl formate?
2-(diethylamino)-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;methyl formate has a molecular weight of 413.52 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-1-[4-(4-pyrimidin-2-ylphenyl)piperazin-1-yl]ethanone;methyl formate is sourced from PubChem (CID 143530105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).