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

C25H28N4O3S — CID 135413742

IUPAC5-benzyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCOc1ccccc1N1CCN(C(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)CC1
InChIInChI=1S/C25H28N4O3S/c1-18-20(16-19-8-4-3-5-9-19)24(31)27-25(26-18)33-17-23(30)29-14-12-28(13-15-29)21-10-6-7-11-22(21)32-2/h3-11H,12-17H2,1-2H3,(H,26,27,31)
InChIKeyHCFXNZCURFIPRV-UHFFFAOYSA-N
MW464.59 g/mol
LogP3.12
Rot. Bonds7

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

5-benzyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135413742) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 5-benzyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135413742
Molecular FormulaC25H28N4O3S
Molecular Weight464.59 g/mol
Exact Mass464.19
IUPAC Name5-benzyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCOc1ccccc1N1CCN(C(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)CC1
InChIInChI=1S/C25H28N4O3S/c1-18-20(16-19-8-4-3-5-9-19)24(31)27-25(26-18)33-17-23(30)29-14-12-28(13-15-29)21-10-6-7-11-22(21)32-2/h3-11H,12-17H2,1-2H3,(H,26,27,31)
InChIKeyHCFXNZCURFIPRV-UHFFFAOYSA-N
XLogP3.12
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 53.12
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-Amino-2-{3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propylsulfanyl}-3H-quinazolin-4-one
CID 10717287
3-[2-[4-(2-Methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 44586084
N-[2-(difluoromethoxy)phenyl]-2-[3-(3-morpholin-4-ylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3957854
2-(5-Benzyl-4-hydroxy-6-oxo-1,6-dihydro-pyrimidin-2-ylsulfanyl)-N-(2-methoxy-phenyl)-acetamide
CID 1073879
2-[4-(2-Methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 155521523
1-[4-(2-Methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 753037
2-[(5-benzyl-4-hydroxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 1073972
3-(2-Methoxyphenyl)-2-propylsulfanylquinazolin-4-one
CID 1967844
7-[[4-(2-Methoxyphenyl)piperazin-1-yl]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2461965
N-cyclopropyl-2-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2595322
N-cyclopropyl-2-[3-(2-methoxy-5-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2609829

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135413742) is 5-benzyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is COc1ccccc1N1CCN(C(=O)CSc2nc(C)c(Cc3ccccc3)c(=O)[nH]2)CC1.
What is the InChIKey of 5-benzyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is HCFXNZCURFIPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-18-20(16-19-8-4-3-5-9-19)24(31)27-25(26-18)33-17-23(30)29-14-12-28(13-15-29)21-10-6-7-11-22(21)32-2/h3-11H,12-17H2,1-2H3,(H,26,27,31).
What are the key properties of 5-benzyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
5-benzyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 464.59 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135413742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).