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

C22H30N4O3S — CID 42739139

IUPAC6-ethyl-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-methylpyrimidin-4-one
SMILESCCc1cc(=O)n(C)c(SC(CC)C(=O)N2CCN(c3ccccc3OC)CC2)n1
InChIInChI=1S/C22H30N4O3S/c1-5-16-15-20(27)24(3)22(23-16)30-19(6-2)21(28)26-13-11-25(12-14-26)17-9-7-8-10-18(17)29-4/h7-10,15,19H,5-6,11-14H2,1-4H3
InChIKeyYXXPHZTWIKWBGF-UHFFFAOYSA-N
MW430.57 g/mol
LogP2.57
Rot. Bonds7

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

6-ethyl-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-methylpyrimidin-4-one (PubChem CID 42739139) has the molecular formula C22H30N4O3S and a molecular weight of 430.57 g/mol. Its IUPAC name is 6-ethyl-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-methylpyrimidin-4-one
PubChem CID42739139
Molecular FormulaC22H30N4O3S
Molecular Weight430.57 g/mol
Exact Mass430.20
IUPAC Name6-ethyl-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-methylpyrimidin-4-one
SMILESCCc1cc(=O)n(C)c(SC(CC)C(=O)N2CCN(c3ccccc3OC)CC2)n1
InChIInChI=1S/C22H30N4O3S/c1-5-16-15-20(27)24(3)22(23-16)30-19(6-2)21(28)26-13-11-25(12-14-26)17-9-7-8-10-18(17)29-4/h7-10,15,19H,5-6,11-14H2,1-4H3
InChIKeyYXXPHZTWIKWBGF-UHFFFAOYSA-N
XLogP2.57
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-[4-(2-chlorophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-6-ethyl-3-methylpyrimidin-4-one
CID 42739161
(2R)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 15549623
3-amino-2-methoxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 106111168
2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 169040468
3-ethyl-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 42735153
(2S)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pyrazol-1-ylbutan-1-one
CID 97154552
2-(3,5-dimethylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]butan-1-one
CID 132657409
(2S)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 22691105
3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502403
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(3-methylphenoxy)butan-1-one
CID 28633499
2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119826529
ethyl 4-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate
CID 108530741

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-methylpyrimidin-4-one?
The IUPAC name of 6-ethyl-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-methylpyrimidin-4-one (CID 42739139) is 6-ethyl-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-ethyl-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-methylpyrimidin-4-one?
The canonical SMILES for 6-ethyl-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-methylpyrimidin-4-one is CCc1cc(=O)n(C)c(SC(CC)C(=O)N2CCN(c3ccccc3OC)CC2)n1.
What is the InChIKey of 6-ethyl-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-methylpyrimidin-4-one?
The InChIKey is YXXPHZTWIKWBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3S/c1-5-16-15-20(27)24(3)22(23-16)30-19(6-2)21(28)26-13-11-25(12-14-26)17-9-7-8-10-18(17)29-4/h7-10,15,19H,5-6,11-14H2,1-4H3.
What are the key properties of 6-ethyl-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-methylpyrimidin-4-one?
6-ethyl-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-methylpyrimidin-4-one has a molecular weight of 430.57 g/mol, XLogP of 2.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-methylpyrimidin-4-one is sourced from PubChem (CID 42739139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).