2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one

C15H16Cl2N2OS — CID 135402775

IUPAC2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1
InChIInChI=1S/C15H16Cl2N2OS/c1-3-9(2)21-15-18-10(8-14(20)19-15)7-11-12(16)5-4-6-13(11)17/h4-6,8-9H,3,7H2,1-2H3,(H,18,19,20)
InChIKeyNLCFBVOEASZKTQ-UHFFFAOYSA-N
MW343.28 g/mol
LogP4.56
Rot. Bonds5

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

2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135402775) has the molecular formula C15H16Cl2N2OS and a molecular weight of 343.28 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135402775
Molecular FormulaC15H16Cl2N2OS
Molecular Weight343.28 g/mol
Exact Mass342.04
IUPAC Name2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1
InChIInChI=1S/C15H16Cl2N2OS/c1-3-9(2)21-15-18-10(8-14(20)19-15)7-11-12(16)5-4-6-13(11)17/h4-6,8-9H,3,7H2,1-2H3,(H,18,19,20)
InChIKeyNLCFBVOEASZKTQ-UHFFFAOYSA-N
XLogP4.56
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135412226
2-cyclohexylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one
CID 135402776
2-[(2,4-Dichlorobenzyl)sulfanyl]-6-methyl-4-pyrimidinol
CID 135406358
2-[(2-Chlorobenzyl)thio]pyrimidin-4-ol
CID 241166
ST50189370
CID 135412240
4-Amino-2-(3-chlorophenylmethylthio)-6-hydroxypyrimidine
CID 135427712
6-Amino-2-[(2,4-dichlorobenzyl)thio]pyrimidin-4-ol
CID 135406307
4-[(3-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402764
4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 136504301
2-butylsulfanyl-4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-1H-pyrimidin-6-one
CID 136504302
4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-2-cyclopentylsulfanyl-1H-pyrimidin-6-one
CID 136504303
4-[1-(2-chloro-6-fluoro-phenyl)ethyl]-2-isopropylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 136504304

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one (CID 135402775) is 2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2c(Cl)cccc2Cl)cc(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is NLCFBVOEASZKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N2OS/c1-3-9(2)21-15-18-10(8-14(20)19-15)7-11-12(16)5-4-6-13(11)17/h4-6,8-9H,3,7H2,1-2H3,(H,18,19,20).
What are the key properties of 2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 343.28 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-4-[(2,6-dichlorophenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135402775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).