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

C21H18Cl2N2O2S — CID 135948996

IUPAC4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C21H18Cl2N2O2S/c1-2-14-18(11-15-16(22)9-6-10-17(15)23)24-21(25-20(14)27)28-12-19(26)13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,24,25,27)
InChIKeyLWZIBUUKAVBJRV-UHFFFAOYSA-N
MW433.36 g/mol
LogP5.20
Rot. Bonds7

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

4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135948996) has the molecular formula C21H18Cl2N2O2S and a molecular weight of 433.36 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
PubChem CID135948996
Molecular FormulaC21H18Cl2N2O2S
Molecular Weight433.36 g/mol
Exact Mass432.05
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C21H18Cl2N2O2S/c1-2-14-18(11-15-16(22)9-6-10-17(15)23)24-21(25-20(14)27)28-12-19(26)13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,24,25,27)
InChIKeyLWZIBUUKAVBJRV-UHFFFAOYSA-N
XLogP5.20
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.36
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one (CID 135948996) is 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one is CCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)c2ccccc2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is LWZIBUUKAVBJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O2S/c1-2-14-18(11-15-16(22)9-6-10-17(15)23)24-21(25-20(14)27)28-12-19(26)13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H,24,25,27).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 433.36 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135948996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).