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

C19H22ClN3O3S — CID 2730803

IUPAC[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-dimethylcarbamate
SMILESCCCc1nc(SCC(=O)c2ccc(Cl)cc2)nc(OC(=O)N(C)C)c1C
InChIInChI=1S/C19H22ClN3O3S/c1-5-6-15-12(2)17(26-19(25)23(3)4)22-18(21-15)27-11-16(24)13-7-9-14(20)10-8-13/h7-10H,5-6,11H2,1-4H3
InChIKeyJRZQVQNOLPELKO-UHFFFAOYSA-N
MW407.92 g/mol
LogP4.43
Rot. Bonds7

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

[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-dimethylcarbamate (PubChem CID 2730803) has the molecular formula C19H22ClN3O3S and a molecular weight of 407.92 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-dimethylcarbamate
PubChem CID2730803
Molecular FormulaC19H22ClN3O3S
Molecular Weight407.92 g/mol
Exact Mass407.11
IUPAC Name[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-dimethylcarbamate
SMILESCCCc1nc(SCC(=O)c2ccc(Cl)cc2)nc(OC(=O)N(C)C)c1C
InChIInChI=1S/C19H22ClN3O3S/c1-5-6-15-12(2)17(26-19(25)23(3)4)22-18(21-15)27-11-16(24)13-7-9-14(20)10-8-13/h7-10H,5-6,11H2,1-4H3
InChIKeyJRZQVQNOLPELKO-UHFFFAOYSA-N
XLogP4.43
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.92
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-dimethylcarbamate?
The IUPAC name of [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-dimethylcarbamate (CID 2730803) is [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-dimethylcarbamate is CCCc1nc(SCC(=O)c2ccc(Cl)cc2)nc(OC(=O)N(C)C)c1C.
What is the InChIKey of [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-dimethylcarbamate?
The InChIKey is JRZQVQNOLPELKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O3S/c1-5-6-15-12(2)17(26-19(25)23(3)4)22-18(21-15)27-11-16(24)13-7-9-14(20)10-8-13/h7-10H,5-6,11H2,1-4H3.
What are the key properties of [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-dimethylcarbamate?
[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5-methyl-6-propylpyrimidin-4-yl] N,N-dimethylcarbamate has a molecular weight of 407.92 g/mol, XLogP of 4.43, 7 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-dimethylcarbamate is sourced from PubChem (CID 2730803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).