2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-6-ethyl-3-methylpyrimidin-4-one

C21H27ClN4O2S — CID 42739161

IUPAC2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-6-ethyl-3-methylpyrimidin-4-one
SMILESCCc1cc(=O)n(C)c(SC(CC)C(=O)N2CCN(c3ccccc3Cl)CC2)n1
InChIInChI=1S/C21H27ClN4O2S/c1-4-15-14-19(27)24(3)21(23-15)29-18(5-2)20(28)26-12-10-25(11-13-26)17-9-7-6-8-16(17)22/h6-9,14,18H,4-5,10-13H2,1-3H3
InChIKeyIDQBTXBWIXKUAI-UHFFFAOYSA-N
MW434.99 g/mol
LogP3.22
Rot. Bonds6

About 2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-6-ethyl-3-methylpyrimidin-4-one

2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-6-ethyl-3-methylpyrimidin-4-one (PubChem CID 42739161) has the molecular formula C21H27ClN4O2S and a molecular weight of 434.99 g/mol. Its IUPAC name is 2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-6-ethyl-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-6-ethyl-3-methylpyrimidin-4-one
PubChem CID42739161
Molecular FormulaC21H27ClN4O2S
Molecular Weight434.99 g/mol
Exact Mass434.15
IUPAC Name2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-6-ethyl-3-methylpyrimidin-4-one
SMILESCCc1cc(=O)n(C)c(SC(CC)C(=O)N2CCN(c3ccccc3Cl)CC2)n1
InChIInChI=1S/C21H27ClN4O2S/c1-4-15-14-19(27)24(3)21(23-15)29-18(5-2)20(28)26-12-10-25(11-13-26)17-9-7-6-8-16(17)22/h6-9,14,18H,4-5,10-13H2,1-3H3
InChIKeyIDQBTXBWIXKUAI-UHFFFAOYSA-N
XLogP3.22
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-ethyl-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-methylpyrimidin-4-one
CID 42739139
(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119827734
2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]hexan-1-one
CID 60853847
(2S)-2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]propan-1-one
CID 28933878
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 78782075
3-(3,4-dichlorophenyl)-2-(1-oxo-1-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one
CID 42736372
(2R)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylbutan-1-one
CID 28572840
2-amino-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methylbutan-1-one;hydrochloride
CID 18545021
1-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 113076702
1-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one
CID 26014846
2-[(2R)-1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 1240265
benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 27535993

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-6-ethyl-3-methylpyrimidin-4-one?
The IUPAC name of 2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-6-ethyl-3-methylpyrimidin-4-one (CID 42739161) is 2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-6-ethyl-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-6-ethyl-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-6-ethyl-3-methylpyrimidin-4-one is CCc1cc(=O)n(C)c(SC(CC)C(=O)N2CCN(c3ccccc3Cl)CC2)n1.
What is the InChIKey of 2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-6-ethyl-3-methylpyrimidin-4-one?
The InChIKey is IDQBTXBWIXKUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O2S/c1-4-15-14-19(27)24(3)21(23-15)29-18(5-2)20(28)26-12-10-25(11-13-26)17-9-7-6-8-16(17)22/h6-9,14,18H,4-5,10-13H2,1-3H3.
What are the key properties of 2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-6-ethyl-3-methylpyrimidin-4-one?
2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-6-ethyl-3-methylpyrimidin-4-one has a molecular weight of 434.99 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-6-ethyl-3-methylpyrimidin-4-one is sourced from PubChem (CID 42739161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).