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

C19H16Cl2N2OS — CID 135465412

IUPAC2-benzylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C19H16Cl2N2OS/c1-12-17(10-14-15(20)8-5-9-16(14)21)22-19(23-18(12)24)25-11-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,22,23,24)
InChIKeyPFPNUVOHVYKDMJ-UHFFFAOYSA-N
MW391.32 g/mol
LogP5.27
Rot. Bonds5

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

2-benzylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (PubChem CID 135465412) has the molecular formula C19H16Cl2N2OS and a molecular weight of 391.32 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
PubChem CID135465412
Molecular FormulaC19H16Cl2N2OS
Molecular Weight391.32 g/mol
Exact Mass390.04
IUPAC Name2-benzylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccccc2)[nH]c1=O
InChIInChI=1S/C19H16Cl2N2OS/c1-12-17(10-14-15(20)8-5-9-16(14)21)22-19(23-18(12)24)25-11-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,22,23,24)
InChIKeyPFPNUVOHVYKDMJ-UHFFFAOYSA-N
XLogP5.27
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.32
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
6-Benzyl-5-methyl-2-(3-methylbenzylthio)pyrimidin-4(3H)-one
CID 135924223
6-Benzyl-5-methyl-2-(3-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224
6-Benzyl-5-methyl-2-(benzylthio)pyrimidin-4(3H)-one
CID 136086741
6-Benzyl-5-methyl-2-(2-methylbenzylthio)pyrimidin-4(3H)-one
CID 136086743
6-Benzyl-5-methyl-2-(1-phenylethylthio)pyrimidin-4(3H)-one
CID 136086748
2-[(2,4-Dichlorobenzyl)sulfanyl]-6-methyl-4-pyrimidinol
CID 135406358
4-[(3-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402764
6-Benzyl-2-(cyclohexylsulfanyl)-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402818
4-[(2-chloro-6-fluoro-phenyl)methyl]-5-isopropyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135949031

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-benzylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one (CID 135465412) is 2-benzylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is Cc1c(Cc2c(Cl)cccc2Cl)nc(SCc2ccccc2)[nH]c1=O.
What is the InChIKey of 2-benzylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
The InChIKey is PFPNUVOHVYKDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2OS/c1-12-17(10-14-15(20)8-5-9-16(14)21)22-19(23-18(12)24)25-11-13-6-3-2-4-7-13/h2-9H,10-11H2,1H3,(H,22,23,24).
What are the key properties of 2-benzylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one?
2-benzylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one has a molecular weight of 391.32 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135465412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).