4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one

C20H17Cl2N3O3S — CID 135797334

IUPAC4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(Cl)cccc2Cl)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C20H17Cl2N3O3S/c1-11(17-15(21)4-3-5-16(17)22)18-12(2)19(26)24-20(23-18)29-10-13-6-8-14(9-7-13)25(27)28/h3-9,11H,10H2,1-2H3,(H,23,24,26)
InChIKeyCOXWAYUMAGGCPQ-UHFFFAOYSA-N
MW450.35 g/mol
LogP5.74
Rot. Bonds6

About 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one

4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135797334) has the molecular formula C20H17Cl2N3O3S and a molecular weight of 450.35 g/mol. Its IUPAC name is 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135797334
Molecular FormulaC20H17Cl2N3O3S
Molecular Weight450.35 g/mol
Exact Mass449.04
IUPAC Name4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(Cl)cccc2Cl)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C20H17Cl2N3O3S/c1-11(17-15(21)4-3-5-16(17)22)18-12(2)19(26)24-20(23-18)29-10-13-6-8-14(9-7-13)25(27)28/h3-9,11H,10H2,1-2H3,(H,23,24,26)
InChIKeyCOXWAYUMAGGCPQ-UHFFFAOYSA-N
XLogP5.74
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.35
LogP ≤ 55.74
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
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-dichlorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)allyl]sulfanyl-1H-pyrimidin-6-one
CID 135797265
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-[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
6-(3,5-Dimethylbenzyl)-5-ethyl-2-(4-nitrobenzylsulfanyl)-pyrimidin-4(3H)-one
CID 135871367
4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[methyl-[(4-nitrophenyl)methyl]amino]-1H-pyrimidin-6-one
CID 137175145

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135797334) is 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is Cc1c(C(C)c2c(Cl)cccc2Cl)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is COXWAYUMAGGCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3S/c1-11(17-15(21)4-3-5-16(17)22)18-12(2)19(26)24-20(23-18)29-10-13-6-8-14(9-7-13)25(27)28/h3-9,11H,10H2,1-2H3,(H,23,24,26).
What are the key properties of 4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-[1-(2,6-dichlorophenyl)ethyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 450.35 g/mol, XLogP of 5.74, 6 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-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135797334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).