N-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

C17H20ClN3O2S — CID 135885372

IUPACN-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)NCCc2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C17H20ClN3O2S/c1-11-14(16(23)21-17(20-11)24-2)6-7-15(22)19-9-8-12-4-3-5-13(18)10-12/h3-5,10H,6-9H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyLZEBVKWKQUANBN-UHFFFAOYSA-N
MW365.89 g/mol
LogP2.75
Rot. Bonds7

About N-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

N-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (PubChem CID 135885372) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is N-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
PubChem CID135885372
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC NameN-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)NCCc2cccc(Cl)c2)c(=O)[nH]1
InChIInChI=1S/C17H20ClN3O2S/c1-11-14(16(23)21-17(20-11)24-2)6-7-15(22)19-9-8-12-4-3-5-13(18)10-12/h3-5,10H,6-9H2,1-2H3,(H,19,22)(H,20,21,23)
InChIKeyLZEBVKWKQUANBN-UHFFFAOYSA-N
XLogP2.75
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 137296582
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-phenylethyl)propanamide
CID 135587917
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
N-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137296529
N-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135667493
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 154759871
N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 136902468
N-[2-(3-chlorophenyl)ethyl]-3-(1,3,4,6-tetramethylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 24665768
N-(4-bromo-2-chlorophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137288214
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide
CID 135732280
3-(3-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 1407340
N-(3-cyclopentylpropyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137300120

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The IUPAC name of N-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (CID 135885372) is N-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.
What is the SMILES notation for N-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The canonical SMILES for N-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is CSc1nc(C)c(CCC(=O)NCCc2cccc(Cl)c2)c(=O)[nH]1.
What is the InChIKey of N-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The InChIKey is LZEBVKWKQUANBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S/c1-11-14(16(23)21-17(20-11)24-2)6-7-15(22)19-9-8-12-4-3-5-13(18)10-12/h3-5,10H,6-9H2,1-2H3,(H,19,22)(H,20,21,23).
What are the key properties of N-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
N-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide has a molecular weight of 365.89 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is sourced from PubChem (CID 135885372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).