N-(3,4-dichlorophenyl)-2-(4-methyl-6-phenoxypyrimidin-2-yl)sulfanylacetamide

C19H15Cl2N3O2S — CID 2202953

IUPACN-(3,4-dichlorophenyl)-2-(4-methyl-6-phenoxypyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(Oc2ccccc2)nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C19H15Cl2N3O2S/c1-12-9-18(26-14-5-3-2-4-6-14)24-19(22-12)27-11-17(25)23-13-7-8-15(20)16(21)10-13/h2-10H,11H2,1H3,(H,23,25)
InChIKeyVQWSUALZZALCIX-UHFFFAOYSA-N
MW420.32 g/mol
LogP5.61
Rot. Bonds6

About N-(3,4-dichlorophenyl)-2-(4-methyl-6-phenoxypyrimidin-2-yl)sulfanylacetamide

N-(3,4-dichlorophenyl)-2-(4-methyl-6-phenoxypyrimidin-2-yl)sulfanylacetamide (PubChem CID 2202953) has the molecular formula C19H15Cl2N3O2S and a molecular weight of 420.32 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-2-(4-methyl-6-phenoxypyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-2-(4-methyl-6-phenoxypyrimidin-2-yl)sulfanylacetamide
PubChem CID2202953
Molecular FormulaC19H15Cl2N3O2S
Molecular Weight420.32 g/mol
Exact Mass419.03
IUPAC NameN-(3,4-dichlorophenyl)-2-(4-methyl-6-phenoxypyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(Oc2ccccc2)nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1
InChIInChI=1S/C19H15Cl2N3O2S/c1-12-9-18(26-14-5-3-2-4-6-14)24-19(22-12)27-11-17(25)23-13-7-8-15(20)16(21)10-13/h2-10H,11H2,1H3,(H,23,25)
InChIKeyVQWSUALZZALCIX-UHFFFAOYSA-N
XLogP5.61
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.32
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-2-(4-methyl-6-phenoxypyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(3,4-dichlorophenyl)-2-(4-methyl-6-phenoxypyrimidin-2-yl)sulfanylacetamide (CID 2202953) is N-(3,4-dichlorophenyl)-2-(4-methyl-6-phenoxypyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-2-(4-methyl-6-phenoxypyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-2-(4-methyl-6-phenoxypyrimidin-2-yl)sulfanylacetamide is Cc1cc(Oc2ccccc2)nc(SCC(=O)Nc2ccc(Cl)c(Cl)c2)n1.
What is the InChIKey of N-(3,4-dichlorophenyl)-2-(4-methyl-6-phenoxypyrimidin-2-yl)sulfanylacetamide?
The InChIKey is VQWSUALZZALCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O2S/c1-12-9-18(26-14-5-3-2-4-6-14)24-19(22-12)27-11-17(25)23-13-7-8-15(20)16(21)10-13/h2-10H,11H2,1H3,(H,23,25).
What are the key properties of N-(3,4-dichlorophenyl)-2-(4-methyl-6-phenoxypyrimidin-2-yl)sulfanylacetamide?
N-(3,4-dichlorophenyl)-2-(4-methyl-6-phenoxypyrimidin-2-yl)sulfanylacetamide has a molecular weight of 420.32 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-2-(4-methyl-6-phenoxypyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2202953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).