[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-diethylcarbamate

C21H26ClN3O3S — CID 2730807

IUPAC[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-diethylcarbamate
SMILESCCCc1nc(SCC(=O)c2ccc(Cl)cc2)nc(OC(=O)N(CC)CC)c1C
InChIInChI=1S/C21H26ClN3O3S/c1-5-8-17-14(4)19(28-21(27)25(6-2)7-3)24-20(23-17)29-13-18(26)15-9-11-16(22)12-10-15/h9-12H,5-8,13H2,1-4H3
InChIKeyYGYUPBDLUXIUTK-UHFFFAOYSA-N
MW435.98 g/mol
LogP5.21
Rot. Bonds9

About [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-diethylcarbamate

[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-diethylcarbamate (PubChem CID 2730807) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-diethylcarbamate
PubChem CID2730807
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-diethylcarbamate
SMILESCCCc1nc(SCC(=O)c2ccc(Cl)cc2)nc(OC(=O)N(CC)CC)c1C
InChIInChI=1S/C21H26ClN3O3S/c1-5-8-17-14(4)19(28-21(27)25(6-2)7-3)24-20(23-17)29-13-18(26)15-9-11-16(22)12-10-15/h9-12H,5-8,13H2,1-4H3
InChIKeyYGYUPBDLUXIUTK-UHFFFAOYSA-N
XLogP5.21
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.98
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2,6-dichlorobenzyl)thio]-5,6-dimethylpyrimidin-4-yl N,N-dimethylcarbamate
CID 2730045
2-[4-(4-Chloro-phenoxy)-6-methyl-pyrimidin-2-ylsulfanyl]-1-phenyl-ethanone
CID 995838
2-(Methylsulfanyl)-5,6,7,8-tetrahydro-4-quinazolinyl 4-chlorobenzenecarboxylate
CID 1474906
Carbamic acid, N,N-dimethyl-, 2-(2-chloro-6-fluorobenzylthio)-5,6-dimethyl-4-pyrimidyl ester
CID 551843
[5-[(2-chloro-6-fluorophenyl)methyl]-6-methyl-2-prop-2-ynylsulfanylpyrimidin-4-yl] N,N-dimethylcarbamate
CID 2730367
[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-dimethylcarbamate
CID 2730803
[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate
CID 2730398
4-chloro-N-(((6-methyl-2-(methylthio)pyrimidin-4-yl)oxy)methyl)benzamide
CID 4366920
[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-methyl-5-propylpyrimidin-4-yl] N,N-dimethylcarbamate
CID 2729979
[2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate
CID 5077337
O-[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl] N,N-diethylcarbamothioate
CID 331172
[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate
CID 331173

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-diethylcarbamate?
The IUPAC name of [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-diethylcarbamate (CID 2730807) is [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-diethylcarbamate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-diethylcarbamate?
The canonical SMILES for [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-diethylcarbamate is CCCc1nc(SCC(=O)c2ccc(Cl)cc2)nc(OC(=O)N(CC)CC)c1C.
What is the InChIKey of [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-diethylcarbamate?
The InChIKey is YGYUPBDLUXIUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-5-8-17-14(4)19(28-21(27)25(6-2)7-3)24-20(23-17)29-13-18(26)15-9-11-16(22)12-10-15/h9-12H,5-8,13H2,1-4H3.
What are the key properties of [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-diethylcarbamate?
[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-diethylcarbamate has a molecular weight of 435.98 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-diethylcarbamate is sourced from PubChem (CID 2730807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).