5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

C25H27ClN4O3S — CID 136616357

IUPAC5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cccc(CSc2nc(C)c(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)[nH]2)c1
InChIInChI=1S/C25H27ClN4O3S/c1-17-22(24(32)28-25(27-17)34-16-18-5-3-8-21(13-18)33-2)15-23(31)30-11-9-29(10-12-30)20-7-4-6-19(26)14-20/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,27,28,32)
InChIKeyHXKZTHNAQNVAAO-UHFFFAOYSA-N
MW499.04 g/mol
LogP3.92
Rot. Bonds7

About 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one

5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136616357) has the molecular formula C25H27ClN4O3S and a molecular weight of 499.04 g/mol. Its IUPAC name is 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
PubChem CID136616357
Molecular FormulaC25H27ClN4O3S
Molecular Weight499.04 g/mol
Exact Mass498.15
IUPAC Name5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
SMILESCOc1cccc(CSc2nc(C)c(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)[nH]2)c1
InChIInChI=1S/C25H27ClN4O3S/c1-17-22(24(32)28-25(27-17)34-16-18-5-3-8-21(13-18)33-2)15-23(31)30-11-9-29(10-12-30)20-7-4-6-19(26)14-20/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,27,28,32)
InChIKeyHXKZTHNAQNVAAO-UHFFFAOYSA-N
XLogP3.92
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.04
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135952814
2-[(3-methoxyphenyl)methylsulfanyl]-4-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1H-pyrimidin-6-one
CID 136615941
5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135952827
N-[(3-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616464
4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136615945
N-(4-methoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616436
ethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate
CID 136616116
5-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135952809
2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-pentylacetamide
CID 136616421
5-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-4-methyl-2-(1-phenylethylsulfanyl)-1H-pyrimidin-6-one
CID 136616634
2-(3-methoxyphenyl)-1-[4-(3-methoxyphenyl)piperazin-1-yl]ethanone
CID 9372538
N-(2-ethylphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616427

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one (CID 136616357) is 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is COc1cccc(CSc2nc(C)c(CC(=O)N3CCN(c4cccc(Cl)c4)CC3)c(=O)[nH]2)c1.
What is the InChIKey of 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is HXKZTHNAQNVAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O3S/c1-17-22(24(32)28-25(27-17)34-16-18-5-3-8-21(13-18)33-2)15-23(31)30-11-9-29(10-12-30)20-7-4-6-19(26)14-20/h3-8,13-14H,9-12,15-16H2,1-2H3,(H,27,28,32).
What are the key properties of 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one?
5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 499.04 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-methoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136616357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).