4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one

C22H19Cl2N3O3S — CID 135797265

IUPAC4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(Cl)cccc2Cl)nc(SC/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C22H19Cl2N3O3S/c1-13(19-17(23)6-3-7-18(19)24)20-14(2)21(28)26-22(25-20)31-12-4-5-15-8-10-16(11-9-15)27(29)30/h3-11,13H,12H2,1-2H3,(H,25,26,28)/b5-4+
InChIKeyLVWRSFHPJDIVID-SNAWJCMRSA-N
MW476.39 g/mol
LogP6.25
Rot. Bonds7

About 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one

4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135797265) has the molecular formula C22H19Cl2N3O3S and a molecular weight of 476.39 g/mol. Its IUPAC name is 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135797265
Molecular FormulaC22H19Cl2N3O3S
Molecular Weight476.39 g/mol
Exact Mass475.05
IUPAC Name4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(Cl)cccc2Cl)nc(SC/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C22H19Cl2N3O3S/c1-13(19-17(23)6-3-7-18(19)24)20-14(2)21(28)26-22(25-20)31-12-4-5-15-8-10-16(11-9-15)27(29)30/h3-11,13H,12H2,1-2H3,(H,25,26,28)/b5-4+
InChIKeyLVWRSFHPJDIVID-SNAWJCMRSA-N
XLogP6.25
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.39
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)allyl]sulfanyl-1H-pyrimidin-6-one
CID 135797315
2-[(4-Nitrophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871149
2-[(4-Methylphenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-pyrimidin-4(3H)-one
CID 135871300
2-[(4-Chlorophenylamino)carbonylmethylthio]-6-(2,6-dichlorobenzyl)-5-methylpyrimidin-4(3H)-one
CID 135871316
4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135465416
4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-dimethylaminophenyl)allyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135797263
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135797294
4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)allyl]sulfanyl-1H-pyrimidin-6-one
CID 135797309
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)allyl]sulfanyl-1H-pyrimidin-6-one
CID 135797312
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)allyl]sulfanyl-1H-pyrimidin-6-one
CID 135797313
6-(2,6-Dichlorobenzyl)-5-ethyl-2-(4-nitrobenzylsulfanyl)-pyrimidin-4(3H)-one
CID 135797333
4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135797334

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one (CID 135797265) is 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one is Cc1c(C(C)c2c(Cl)cccc2Cl)nc(SC/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is LVWRSFHPJDIVID-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3S/c1-13(19-17(23)6-3-7-18(19)24)20-14(2)21(28)26-22(25-20)31-12-4-5-15-8-10-16(11-9-15)27(29)30/h3-11,13H,12H2,1-2H3,(H,25,26,28)/b5-4+.
What are the key properties of 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 476.39 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135797265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).