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

C20H22ClN3O3S — CID 2730398

IUPAC[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate
SMILESC=C(C)Cc1c(C)nc(SCC(=O)c2ccc(Cl)cc2)nc1OC(=O)N(C)C
InChIInChI=1S/C20H22ClN3O3S/c1-12(2)10-16-13(3)22-19(23-18(16)27-20(26)24(4)5)28-11-17(25)14-6-8-15(21)9-7-14/h6-9H,1,10-11H2,2-5H3
InChIKeyREMZPNVADCULQB-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.59
Rot. Bonds7

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

[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate (PubChem CID 2730398) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate
PubChem CID2730398
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate
SMILESC=C(C)Cc1c(C)nc(SCC(=O)c2ccc(Cl)cc2)nc1OC(=O)N(C)C
InChIInChI=1S/C20H22ClN3O3S/c1-12(2)10-16-13(3)22-19(23-18(16)27-20(26)24(4)5)28-11-17(25)14-6-8-15(21)9-7-14/h6-9H,1,10-11H2,2-5H3
InChIKeyREMZPNVADCULQB-UHFFFAOYSA-N
XLogP4.59
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
The IUPAC name of [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate (CID 2730398) is [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate is C=C(C)Cc1c(C)nc(SCC(=O)c2ccc(Cl)cc2)nc1OC(=O)N(C)C.
What is the InChIKey of [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
The InChIKey is REMZPNVADCULQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-12(2)10-16-13(3)22-19(23-18(16)27-20(26)24(4)5)28-11-17(25)14-6-8-15(21)9-7-14/h6-9H,1,10-11H2,2-5H3.
What are the key properties of [2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
[2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate has a molecular weight of 419.93 g/mol, XLogP of 4.59, 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-6-methyl-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 2730398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).