[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone

C16H16ClN3O2S — CID 2797977

IUPAC[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone
SMILESCSC1=NCCCN1C(=O)c1c(-c2ccccc2Cl)noc1C
InChIInChI=1S/C16H16ClN3O2S/c1-10-13(15(21)20-9-5-8-18-16(20)23-2)14(19-22-10)11-6-3-4-7-12(11)17/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyGTVQLFUTUIBSSP-UHFFFAOYSA-N
MW349.84 g/mol
LogP3.87
Rot. Bonds2

About [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone

[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone (PubChem CID 2797977) has the molecular formula C16H16ClN3O2S and a molecular weight of 349.84 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone
PubChem CID2797977
Molecular FormulaC16H16ClN3O2S
Molecular Weight349.84 g/mol
Exact Mass349.07
IUPAC Name[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone
SMILESCSC1=NCCCN1C(=O)c1c(-c2ccccc2Cl)noc1C
InChIInChI=1S/C16H16ClN3O2S/c1-10-13(15(21)20-9-5-8-18-16(20)23-2)14(19-22-10)11-6-3-4-7-12(11)17/h3-4,6-7H,5,8-9H2,1-2H3
InChIKeyGTVQLFUTUIBSSP-UHFFFAOYSA-N
XLogP3.87
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.84
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone?
The IUPAC name of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone (CID 2797977) is [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone.
What is the SMILES notation for [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone?
The canonical SMILES for [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone is CSC1=NCCCN1C(=O)c1c(-c2ccccc2Cl)noc1C.
What is the InChIKey of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone?
The InChIKey is GTVQLFUTUIBSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S/c1-10-13(15(21)20-9-5-8-18-16(20)23-2)14(19-22-10)11-6-3-4-7-12(11)17/h3-4,6-7H,5,8-9H2,1-2H3.
What are the key properties of [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone?
[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone has a molecular weight of 349.84 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-(2-methylsulfanyl-5,6-dihydro-4H-pyrimidin-1-yl)methanone is sourced from PubChem (CID 2797977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).