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

C18H19ClN4O2 — CID 110414748

IUPAC1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(c2ncccn2)CC1)c1ccccc1Cl
InChIInChI=1S/C18H19ClN4O2/c19-15-5-2-1-4-14(15)16(24)6-7-17(25)22-10-12-23(13-11-22)18-20-8-3-9-21-18/h1-5,8-9H,6-7,10-13H2
InChIKeyXKLGHNPOSACPOY-UHFFFAOYSA-N
MW358.83 g/mol
LogP2.44
Rot. Bonds5

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

1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione (PubChem CID 110414748) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
PubChem CID110414748
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC Name1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
SMILESO=C(CCC(=O)N1CCN(c2ncccn2)CC1)c1ccccc1Cl
InChIInChI=1S/C18H19ClN4O2/c19-15-5-2-1-4-14(15)16(24)6-7-17(25)22-10-12-23(13-11-22)18-20-8-3-9-21-18/h1-5,8-9H,6-7,10-13H2
InChIKeyXKLGHNPOSACPOY-UHFFFAOYSA-N
XLogP2.44
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 8891065
3-(2-chloroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030439
4-(2-chlorophenoxy)-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 49316833
1-(4-methylphenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 26758333
N-(2-chlorophenyl)-N-[3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 113127071
(2-chlorophenyl)methyl-methyl-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]azanium
CID 8542124
3-(3-chloro-2-methylanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109030442
methyl 4-oxo-4-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 110756099
1-(4-fluorophenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)pentane-1,5-dione
CID 110298115
3-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 110330791
1-(2,3-dihydro-1H-inden-5-yl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione
CID 30868633
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butane-1,4-dione
CID 4808103

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione (CID 110414748) is 1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione is O=C(CCC(=O)N1CCN(c2ncccn2)CC1)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione?
The InChIKey is XKLGHNPOSACPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c19-15-5-2-1-4-14(15)16(24)6-7-17(25)22-10-12-23(13-11-22)18-20-8-3-9-21-18/h1-5,8-9H,6-7,10-13H2.
What are the key properties of 1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione?
1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 358.83 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-(4-pyrimidin-2-ylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 110414748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).