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

C22H19Cl2N3O3S — CID 135797309

IUPAC4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2c(Cl)cccc2Cl)nc(SC/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C22H19Cl2N3O3S/c1-2-16-20(13-17-18(23)6-3-7-19(17)24)25-22(26-21(16)28)31-12-4-5-14-8-10-15(11-9-14)27(29)30/h3-11H,2,12-13H2,1H3,(H,25,26,28)/b5-4+
InChIKeyLLBQTUMSGVWBPN-SNAWJCMRSA-N
MW476.39 g/mol
LogP5.94
Rot. Bonds8

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

4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135797309) has the molecular formula C22H19Cl2N3O3S and a molecular weight of 476.39 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135797309
Molecular FormulaC22H19Cl2N3O3S
Molecular Weight476.39 g/mol
Exact Mass475.05
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2c(Cl)cccc2Cl)nc(SC/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C22H19Cl2N3O3S/c1-2-16-20(13-17-18(23)6-3-7-19(17)24)25-22(26-21(16)28)31-12-4-5-14-8-10-15(11-9-14)27(29)30/h3-11H,2,12-13H2,1H3,(H,25,26,28)/b5-4+
InChIKeyLLBQTUMSGVWBPN-SNAWJCMRSA-N
XLogP5.94
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.39
LogP ≤ 55.94
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-difluorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135465424
4-[(2,6-dichlorophenyl)methyl]-2-[(E)-3-(4-dimethylaminophenyl)allyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135797263
4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)allyl]sulfanyl-1H-pyrimidin-6-one
CID 135797265
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)allyl]sulfanyl-1H-pyrimidin-6-one
CID 135797312
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
4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135797339

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one (CID 135797309) is 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one is CCc1c(Cc2c(Cl)cccc2Cl)nc(SC/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is LLBQTUMSGVWBPN-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3S/c1-2-16-20(13-17-18(23)6-3-7-19(17)24)25-22(26-21(16)28)31-12-4-5-14-8-10-15(11-9-14)27(29)30/h3-11H,2,12-13H2,1H3,(H,25,26,28)/b5-4+.
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 476.39 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135797309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).