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

C26H30N4O3S — CID 136616634

IUPAC5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(N2CCN(C(=O)Cc3c(C)nc(SC(C)c4ccccc4)[nH]c3=O)CC2)cc1
InChIInChI=1S/C26H30N4O3S/c1-18-23(25(32)28-26(27-18)34-19(2)20-7-5-4-6-8-20)17-24(31)30-15-13-29(14-16-30)21-9-11-22(33-3)12-10-21/h4-12,19H,13-17H2,1-3H3,(H,27,28,32)
InChIKeyZNUWYZWQMANHCE-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.83
Rot. Bonds7

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

5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 136616634) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID136616634
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCOc1ccc(N2CCN(C(=O)Cc3c(C)nc(SC(C)c4ccccc4)[nH]c3=O)CC2)cc1
InChIInChI=1S/C26H30N4O3S/c1-18-23(25(32)28-26(27-18)34-19(2)20-7-5-4-6-8-20)17-24(31)30-15-13-29(14-16-30)21-9-11-22(33-3)12-10-21/h4-12,19H,13-17H2,1-3H3,(H,27,28,32)
InChIKeyZNUWYZWQMANHCE-UHFFFAOYSA-N
XLogP3.83
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

4-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one
CID 136616671
2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616661
5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 136616357
N-[2-(3-methoxyphenyl)ethyl]-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616655
ethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate
CID 136616116
5-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 146043505
N-(4-bromophenyl)-2-[4-methyl-6-oxo-2-(1-phenylethylsulfanyl)-1H-pyrimidin-5-yl]acetamide
CID 136616709
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-3,3-diphenylpropan-1-one
CID 55919041
2-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 135514886
5-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135952809
5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135952814
2-(2-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 6466814

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one (CID 136616634) is 5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one is COc1ccc(N2CCN(C(=O)Cc3c(C)nc(SC(C)c4ccccc4)[nH]c3=O)CC2)cc1.
What is the InChIKey of 5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is ZNUWYZWQMANHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-18-23(25(32)28-26(27-18)34-19(2)20-7-5-4-6-8-20)17-24(31)30-15-13-29(14-16-30)21-9-11-22(33-3)12-10-21/h4-12,19H,13-17H2,1-3H3,(H,27,28,32).
What are the key properties of 5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one?
5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 478.62 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136616634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).