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

C20H16Cl2N2O2S — CID 135949013

IUPAC4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C20H16Cl2N2O2S/c1-12-17(10-14-15(21)8-5-9-16(14)22)23-20(24-19(12)26)27-11-18(25)13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,23,24,26)
InChIKeyOJFQETUSFVZESB-UHFFFAOYSA-N
MW419.33 g/mol
LogP4.95
Rot. Bonds6

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

4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135949013) has the molecular formula C20H16Cl2N2O2S and a molecular weight of 419.33 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
PubChem CID135949013
Molecular FormulaC20H16Cl2N2O2S
Molecular Weight419.33 g/mol
Exact Mass418.03
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C20H16Cl2N2O2S/c1-12-17(10-14-15(21)8-5-9-16(14)22)23-20(24-19(12)26)27-11-18(25)13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,23,24,26)
InChIKeyOJFQETUSFVZESB-UHFFFAOYSA-N
XLogP4.95
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.33
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,6-dichlorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402775
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135402776
4-(cyclohexylmethyl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955978
4-[(2-chloro-6-fluoro-phenyl)methyl]-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135949031
4-(cyclohexylmethyl)-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955953
4-benzyl-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135869732
6-Benzyl-5-ethyl-2-[(phenylcarbonylmethyl)thio]pyrimidin-4(3H)-one
CID 135869733
2-[8-(4-Chloro-phenyl)-8-oxo-octylsulfanyl]-5-(1-methyl-2-oxo-1,2-dihydro-pyridin-4-ylmethyl)-1H-pyrimidin-4-one
CID 18470267
2-butylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
CID 135402783
4-[(2,6-dichlorophenyl)methyl]-2-isobutylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135402784
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
CID 135402787
4-[(2-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402763

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one (CID 135949013) is 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one is Cc1c(Cc2c(Cl)cccc2Cl)nc(SCC(=O)c2ccccc2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is OJFQETUSFVZESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O2S/c1-12-17(10-14-15(21)8-5-9-16(14)22)23-20(24-19(12)26)27-11-18(25)13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,23,24,26).
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one?
4-[(2,6-dichlorophenyl)methyl]-5-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 419.33 g/mol, XLogP of 4.95, 6 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-methyl-2-phenacylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135949013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).