5-ethyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

C20H26N4O3S — CID 135413737

IUPAC5-ethyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(SCC(=O)N2CCN(c3ccccc3OC)CC2)[nH]c1=O
InChIInChI=1S/C20H26N4O3S/c1-4-15-14(2)21-20(22-19(15)26)28-13-18(25)24-11-9-23(10-12-24)16-7-5-6-8-17(16)27-3/h5-8H,4,9-13H2,1-3H3,(H,21,22,26)
InChIKeyFNPMFZOEPPRBIV-UHFFFAOYSA-N
MW402.52 g/mol
LogP2.09
Rot. Bonds6

About 5-ethyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

5-ethyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135413737) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 5-ethyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-ethyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135413737
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name5-ethyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(SCC(=O)N2CCN(c3ccccc3OC)CC2)[nH]c1=O
InChIInChI=1S/C20H26N4O3S/c1-4-15-14(2)21-20(22-19(15)26)28-13-18(25)24-11-9-23(10-12-24)16-7-5-6-8-17(16)27-3/h5-8H,4,9-13H2,1-3H3,(H,21,22,26)
InChIKeyFNPMFZOEPPRBIV-UHFFFAOYSA-N
XLogP2.09
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-Methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4-ol
CID 135652704
3-(2-methoxyphenyl)-2-(propylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4(3H)-one
CID 2155273
5-ethyl-2-[4-(4-methoxyphenyl)-1-piperazinyl]-6-methyl-4(3H)-pyrimidinone
CID 135491367
N-(2,5-dimethoxyphenyl)-2-[4-hydroxy-1-(2-methylpropyl)-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 135543449
3-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-5,5-dimethyl-thiazolidin-4-one
CID 10595767
3-{4-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-butyl}-5-methyl-thiazolidin-4-one
CID 10808722
2-[4-(2-Methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 155521523
2-[4-(4-Methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 155522687
3-(2-methoxyphenyl)-N-phenyl-1,3-thiazinan-2-imine
CID 302451
2-(5-Acetylamino-4,6-dioxo-1,4,5,6-tetrahydro-pyrimidin-2-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 648719
N-cyano-N'-propan-2-ylcarbamimidothioic acid [2-(2-methoxyanilino)-2-oxoethyl] ester
CID 660496
N-(4-fluorophenyl)-2-((3-(2-methoxyphenyl)-4-oxo-3,4,6,7-tetrahydrothieno[3,2-d]pyrimidin-2-yl)thio)acetamide
CID 2155253

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-ethyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135413737) is 5-ethyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-ethyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-ethyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is CCc1c(C)nc(SCC(=O)N2CCN(c3ccccc3OC)CC2)[nH]c1=O.
What is the InChIKey of 5-ethyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is FNPMFZOEPPRBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c1-4-15-14(2)21-20(22-19(15)26)28-13-18(25)24-11-9-23(10-12-24)16-7-5-6-8-17(16)27-3/h5-8H,4,9-13H2,1-3H3,(H,21,22,26).
What are the key properties of 5-ethyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
5-ethyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 402.52 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135413737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).