2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C23H32N4O3S — CID 169040468

IUPAC2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SC(C(=O)N2CCN(c3ccccc3OC)CC2)C(C)C)n1
InChIInChI=1S/C23H32N4O3S/c1-5-8-17-15-20(28)25-23(24-17)31-21(16(2)3)22(29)27-13-11-26(12-14-27)18-9-6-7-10-19(18)30-4/h6-7,9-10,15-16,21H,5,8,11-14H2,1-4H3,(H,24,25,28)
InChIKeyQCPHLAXIUAARBR-UHFFFAOYSA-N
MW444.60 g/mol
LogP3.20
Rot. Bonds8

About 2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 169040468) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID169040468
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SC(C(=O)N2CCN(c3ccccc3OC)CC2)C(C)C)n1
InChIInChI=1S/C23H32N4O3S/c1-5-8-17-15-20(28)25-23(24-17)31-21(16(2)3)22(29)27-13-11-26(12-14-27)18-9-6-7-10-19(18)30-4/h6-7,9-10,15-16,21H,5,8,11-14H2,1-4H3,(H,24,25,28)
InChIKeyQCPHLAXIUAARBR-UHFFFAOYSA-N
XLogP3.20
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135720239
2-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136749109
2-[2-[(1S,4S)-5-(2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 169040508
6-ethyl-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-methylpyrimidin-4-one
CID 42739139
(2R)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 15549623
2-methoxy-N-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]benzamide
CID 135794468
3-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120502403
3-ethyl-2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 42735153
(2S)-2-amino-1-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methylpentan-1-one
CID 22691105
3-amino-2-methoxy-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 106111168
2-[4-(2-methoxyphenyl)piperazin-1-yl]-4-methyl-1H-pyrimidin-6-one
CID 135465183
[4-(2-methoxyphenyl)piperazin-1-yl]-(1-phenyl-5-propylpyrazol-4-yl)methanone
CID 2811414

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 169040468) is 2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SC(C(=O)N2CCN(c3ccccc3OC)CC2)C(C)C)n1.
What is the InChIKey of 2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is QCPHLAXIUAARBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-5-8-17-15-20(28)25-23(24-17)31-21(16(2)3)22(29)27-13-11-26(12-14-27)18-9-6-7-10-19(18)30-4/h6-7,9-10,15-16,21H,5,8,11-14H2,1-4H3,(H,24,25,28).
What are the key properties of 2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 444.60 g/mol, XLogP of 3.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 169040468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).