2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one

C16H15ClN4O3S — CID 135922204

IUPAC2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(SCc2nc(-c3cccc(Cl)c3)no2)[nH]c(=O)c1CCO
InChIInChI=1S/C16H15ClN4O3S/c1-9-12(5-6-22)15(23)20-16(18-9)25-8-13-19-14(21-24-13)10-3-2-4-11(17)7-10/h2-4,7,22H,5-6,8H2,1H3,(H,18,20,23)
InChIKeyXITDMRYRBAUYHB-UHFFFAOYSA-N
MW378.84 g/mol
LogP2.61
Rot. Bonds6

About 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one

2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 135922204) has the molecular formula C16H15ClN4O3S and a molecular weight of 378.84 g/mol. Its IUPAC name is 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
PubChem CID135922204
Molecular FormulaC16H15ClN4O3S
Molecular Weight378.84 g/mol
Exact Mass378.06
IUPAC Name2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(SCc2nc(-c3cccc(Cl)c3)no2)[nH]c(=O)c1CCO
InChIInChI=1S/C16H15ClN4O3S/c1-9-12(5-6-22)15(23)20-16(18-9)25-8-13-19-14(21-24-13)10-3-2-4-11(17)7-10/h2-4,7,22H,5-6,8H2,1H3,(H,18,20,23)
InChIKeyXITDMRYRBAUYHB-UHFFFAOYSA-N
XLogP2.61
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2-hydroxyethyl)-4-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135922205
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 137309495
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methylpyrimidin-4-amine
CID 24578454
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434
5-[(5-bromo-4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-(3-chlorophenyl)-1,2,4-oxadiazole
CID 67070992
2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
CID 136741692
5-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyridin-2-amine
CID 43301670
N-(2,6-dichlorophenyl)-2-[[5-(2-hydroxyethyl)-4-methyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 135713711
ethyl 3-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanimidate
CID 67070690
5-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 84603191
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-phenyl-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135633454
N-(4-chlorophenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616571

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one (CID 135922204) is 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one is Cc1nc(SCc2nc(-c3cccc(Cl)c3)no2)[nH]c(=O)c1CCO.
What is the InChIKey of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is XITDMRYRBAUYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3S/c1-9-12(5-6-22)15(23)20-16(18-9)25-8-13-19-14(21-24-13)10-3-2-4-11(17)7-10/h2-4,7,22H,5-6,8H2,1H3,(H,18,20,23).
What are the key properties of 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one?
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 378.84 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135922204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).