2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-(methoxymethyl)-3-methylpyrimidin-4-one

C33H36N4O3S — CID 42739824

IUPAC2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-(methoxymethyl)-3-methylpyrimidin-4-one
SMILESCOCc1nc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n(C)c(=O)c1Cc1ccccc1
InChIInChI=1S/C33H36N4O3S/c1-35-32(39)28(22-25-12-6-3-7-13-25)29(23-40-2)34-33(35)41-24-30(38)36-18-20-37(21-19-36)31(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,31H,18-24H2,1-2H3
InChIKeyXPARAINQVJTONX-UHFFFAOYSA-N
MW568.74 g/mol
LogP4.54
Rot. Bonds10

About 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-(methoxymethyl)-3-methylpyrimidin-4-one

2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-(methoxymethyl)-3-methylpyrimidin-4-one (PubChem CID 42739824) has the molecular formula C33H36N4O3S and a molecular weight of 568.74 g/mol. Its IUPAC name is 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-(methoxymethyl)-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-(methoxymethyl)-3-methylpyrimidin-4-one
PubChem CID42739824
Molecular FormulaC33H36N4O3S
Molecular Weight568.74 g/mol
Exact Mass568.25
IUPAC Name2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-(methoxymethyl)-3-methylpyrimidin-4-one
SMILESCOCc1nc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n(C)c(=O)c1Cc1ccccc1
InChIInChI=1S/C33H36N4O3S/c1-35-32(39)28(22-25-12-6-3-7-13-25)29(23-40-2)34-33(35)41-24-30(38)36-18-20-37(21-19-36)31(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,31H,18-24H2,1-2H3
InChIKeyXPARAINQVJTONX-UHFFFAOYSA-N
XLogP4.54
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.74
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-(methoxymethyl)-3-methylpyrimidin-4-one with MolForge

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Related Compounds

2-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-cyclopropylacetamide
CID 42739836
5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanylpentanoic acid
CID 42737905
5-benzyl-6-(methoxymethyl)-3-methyl-2-[4-[4-(4-nitrophenyl)piperazin-1-yl]-4-oxobutyl]sulfanylpyrimidin-4-one
CID 5227109
2-[4-(4-benzhydrylpiperazin-1-yl)-4-oxobutyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 42658899
5-benzyl-2-[2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-oxoethyl]sulfanyl-3,6-dimethylpyrimidin-4-one
CID 42738588
1-(4-benzhydrylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2979546
methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate
CID 7413329
1-(4-benzhydrylpiperazin-1-yl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 2198213
3-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 112795749
2-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-[(4-tert-butylphenyl)methyl]-3,6-dimethylpyrimidin-4-one
CID 42739917
5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide
CID 42658893
1-(4-benzhydrylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2849742

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-(methoxymethyl)-3-methylpyrimidin-4-one?
The IUPAC name of 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-(methoxymethyl)-3-methylpyrimidin-4-one (CID 42739824) is 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-(methoxymethyl)-3-methylpyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-(methoxymethyl)-3-methylpyrimidin-4-one?
The canonical SMILES for 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-(methoxymethyl)-3-methylpyrimidin-4-one is COCc1nc(SCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)n(C)c(=O)c1Cc1ccccc1.
What is the InChIKey of 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-(methoxymethyl)-3-methylpyrimidin-4-one?
The InChIKey is XPARAINQVJTONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O3S/c1-35-32(39)28(22-25-12-6-3-7-13-25)29(23-40-2)34-33(35)41-24-30(38)36-18-20-37(21-19-36)31(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,31H,18-24H2,1-2H3.
What are the key properties of 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-(methoxymethyl)-3-methylpyrimidin-4-one?
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-(methoxymethyl)-3-methylpyrimidin-4-one has a molecular weight of 568.74 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]sulfanyl-5-benzyl-6-(methoxymethyl)-3-methylpyrimidin-4-one is sourced from PubChem (CID 42739824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).