4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one

C24H24Cl2N4O3S — CID 136615945

IUPAC4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1cccc(CSc2nc(CC(=O)N3CCN(c4cccc(Cl)c4Cl)CC3)cc(=O)[nH]2)c1
InChIInChI=1S/C24H24Cl2N4O3S/c1-33-18-5-2-4-16(12-18)15-34-24-27-17(13-21(31)28-24)14-22(32)30-10-8-29(9-11-30)20-7-3-6-19(25)23(20)26/h2-7,12-13H,8-11,14-15H2,1H3,(H,27,28,31)
InChIKeyBVBXHTYDVKYYHA-UHFFFAOYSA-N
MW519.45 g/mol
LogP4.27
Rot. Bonds7

About 4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one

4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 136615945) has the molecular formula C24H24Cl2N4O3S and a molecular weight of 519.45 g/mol. Its IUPAC name is 4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID136615945
Molecular FormulaC24H24Cl2N4O3S
Molecular Weight519.45 g/mol
Exact Mass518.09
IUPAC Name4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1cccc(CSc2nc(CC(=O)N3CCN(c4cccc(Cl)c4Cl)CC3)cc(=O)[nH]2)c1
InChIInChI=1S/C24H24Cl2N4O3S/c1-33-18-5-2-4-16(12-18)15-34-24-27-17(13-21(31)28-24)14-22(32)30-10-8-29(9-11-30)20-7-3-6-19(25)23(20)26/h2-7,12-13H,8-11,14-15H2,1H3,(H,27,28,31)
InChIKeyBVBXHTYDVKYYHA-UHFFFAOYSA-N
XLogP4.27
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3-methoxyphenyl)methylsulfanyl]-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 136615941
2-[(3-chlorophenyl)methylsulfanyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-1H-pyrimidin-6-one
CID 135952713
2-benzylsulfanyl-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-pyrimidin-6-one
CID 136615618
5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 136616357
methyl 1-[2-(2-benzylsulfanyl-6-oxo-1H-pyrimidin-4-yl)acetyl]piperidine-4-carboxylate
CID 135952622
N-[(3-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615935
N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615948
N-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 135952709
N-cyclohexyl-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615890
N-[2-(4-chlorophenyl)ethyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615938
N-(2,5-dimethoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615861
2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 136615866

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 136615945) is 4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one is COc1cccc(CSc2nc(CC(=O)N3CCN(c4cccc(Cl)c4Cl)CC3)cc(=O)[nH]2)c1.
What is the InChIKey of 4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is BVBXHTYDVKYYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O3S/c1-33-18-5-2-4-16(12-18)15-34-24-27-17(13-21(31)28-24)14-22(32)30-10-8-29(9-11-30)20-7-3-6-19(25)23(20)26/h2-7,12-13H,8-11,14-15H2,1H3,(H,27,28,31).
What are the key properties of 4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 519.45 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136615945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).