1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione

C19H22N4O2 — CID 26758333

IUPAC1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C19H22N4O2/c1-15-3-5-16(6-4-15)17(24)7-8-18(25)22-11-13-23(14-12-22)19-20-9-2-10-21-19/h2-6,9-10H,7-8,11-14H2,1H3
InChIKeyUEXQWIRLEVNWPW-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.10
Rot. Bonds5

About 1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione

1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione (PubChem CID 26758333) has the molecular formula C19H22N4O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
PubChem CID26758333
Molecular FormulaC19H22N4O2
Molecular Weight338.41 g/mol
Exact Mass338.17
IUPAC Name1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CCN(c3ncccn3)CC2)cc1
InChIInChI=1S/C19H22N4O2/c1-15-3-5-16(6-4-15)17(24)7-8-18(25)22-11-13-23(14-12-22)19-20-9-2-10-21-19/h2-6,9-10H,7-8,11-14H2,1H3
InChIKeyUEXQWIRLEVNWPW-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-methylphenyl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108874684
1-(4-fluorophenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 110298115
1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 30868633
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
N-(4-methylphenyl)-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 113123989
2-(4-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 4803568
1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 110414748
1-(4-acetyl-1,4-diazepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 134039071
1-[4-(2-methoxyacetyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535244
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099
N'-(4-methylbenzoyl)-4-pyrimidin-2-ylpiperazine-1-carbohydrazide
CID 17429033
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione (CID 26758333) is 1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CCN(c3ncccn3)CC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione?
The InChIKey is UEXQWIRLEVNWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O2/c1-15-3-5-16(6-4-15)17(24)7-8-18(25)22-11-13-23(14-12-22)19-20-9-2-10-21-19/h2-6,9-10H,7-8,11-14H2,1H3.
What are the key properties of 1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione?
1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 338.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 26758333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).