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

C15H17ClN2OS — CID 135402756

IUPAC2-butan-2-ylsulfanyl-4-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccc(Cl)cc2)cc(=O)[nH]1
InChIInChI=1S/C15H17ClN2OS/c1-3-10(2)20-15-17-13(9-14(19)18-15)8-11-4-6-12(16)7-5-11/h4-7,9-10H,3,8H2,1-2H3,(H,17,18,19)
InChIKeyAAYVXRRCQLYOFU-UHFFFAOYSA-N
MW308.83 g/mol
LogP3.90
Rot. Bonds5

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

2-butan-2-ylsulfanyl-4-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135402756) has the molecular formula C15H17ClN2OS and a molecular weight of 308.83 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-4-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-4-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135402756
Molecular FormulaC15H17ClN2OS
Molecular Weight308.83 g/mol
Exact Mass308.08
IUPAC Name2-butan-2-ylsulfanyl-4-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccc(Cl)cc2)cc(=O)[nH]1
InChIInChI=1S/C15H17ClN2OS/c1-3-10(2)20-15-17-13(9-14(19)18-15)8-11-4-6-12(16)7-5-11/h4-7,9-10H,3,8H2,1-2H3,(H,17,18,19)
InChIKeyAAYVXRRCQLYOFU-UHFFFAOYSA-N
XLogP3.90
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
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-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
2-[(4-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135412226
2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one
CID 135402745
6-[(2,6-Difluorophenyl)methyl]-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402749
4-[(3-chlorophenyl)methyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402764
2-(Butan-2-ylsulfanyl)-6-[(3-methylphenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402812
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
3-(4-Chlorophenyl)-7-methyl-5H-pyrimido[2,1-b][1,3]thiazol-5-one
CID 319068
6-Benzyl-2-(butan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402792

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-ylsulfanyl-4-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-4-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one (CID 135402756) is 2-butan-2-ylsulfanyl-4-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-4-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-4-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2ccc(Cl)cc2)cc(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-4-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is AAYVXRRCQLYOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2OS/c1-3-10(2)20-15-17-13(9-14(19)18-15)8-11-4-6-12(16)7-5-11/h4-7,9-10H,3,8H2,1-2H3,(H,17,18,19).
What are the key properties of 2-butan-2-ylsulfanyl-4-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-4-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 308.83 g/mol, XLogP of 3.90, 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-[(4-chlorophenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135402756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).