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

C20H26N4O3S — CID 169040490

IUPAC2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCN(c3cccc(OC)c3)CC2)n1
InChIInChI=1S/C20H26N4O3S/c1-3-5-15-12-18(25)22-20(21-15)28-14-19(26)24-10-8-23(9-11-24)16-6-4-7-17(13-16)27-2/h4,6-7,12-13H,3,5,8-11,14H2,1-2H3,(H,21,22,25)
InChIKeyAFRQDIMTTGLTHW-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.17
Rot. Bonds7

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

2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 169040490) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID169040490
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2CCN(c3cccc(OC)c3)CC2)n1
InChIInChI=1S/C20H26N4O3S/c1-3-5-15-12-18(25)22-20(21-15)28-14-19(26)24-10-8-23(9-11-24)16-6-4-7-17(13-16)27-2/h4,6-7,12-13H,3,5,8-11,14H2,1-2H3,(H,21,22,25)
InChIKeyAFRQDIMTTGLTHW-UHFFFAOYSA-N
XLogP2.17
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-methyl-5-propylpyrimidin-4(3H)-one
CID 135491346
5-ethyl-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one
CID 135491350
(2Z)-N-(3-ethoxyphenyl)-3-methyl-4-oxo-2-(phenylimino)-1,3-thiazinane-6-carboxamide
CID 3240095
N-(5,6-Dihydro-4H-[1,3]thiazin-2-yl)-N-(3-methoxy-phenyl)-acetamide
CID 1431142
N-(3-methoxyphenyl)-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 3228495
N-(2,5-dimethoxyphenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 135543449
3-{4-[4-(3-Methoxy-phenyl)-piperazin-1-yl]-butyl}-thiazolidin-4-one
CID 10569822
2-[4-(3-Methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 155549220
2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one
CID 135445398
2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one
CID 135445400
N-(2-fluorophenyl)-2-(3-methoxyphenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
CID 644392
3-(4-Methoxyphenyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 2155295

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 169040490) is 2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)N2CCN(c3cccc(OC)c3)CC2)n1.
What is the InChIKey of 2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is AFRQDIMTTGLTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-3-5-15-12-18(25)22-20(21-15)28-14-19(26)24-10-8-23(9-11-24)16-6-4-7-17(13-16)27-2/h4,6-7,12-13H,3,5,8-11,14H2,1-2H3,(H,21,22,25).
What are the key properties of 2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 402.52 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 169040490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).