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

C18H23N3O3S — CID 137296582

IUPAC3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)NCCOc2cccc(C)c2)c(=O)[nH]1
InChIInChI=1S/C18H23N3O3S/c1-12-5-4-6-14(11-12)24-10-9-19-16(22)8-7-15-13(2)20-18(25-3)21-17(15)23/h4-6,11H,7-10H2,1-3H3,(H,19,22)(H,20,21,23)
InChIKeyZVYHOMYBWMVJJR-UHFFFAOYSA-N
MW361.47 g/mol
LogP2.24
Rot. Bonds8

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

3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide (PubChem CID 137296582) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide
PubChem CID137296582
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)NCCOc2cccc(C)c2)c(=O)[nH]1
InChIInChI=1S/C18H23N3O3S/c1-12-5-4-6-14(11-12)24-10-9-19-16(22)8-7-15-13(2)20-18(25-3)21-17(15)23/h4-6,11H,7-10H2,1-3H3,(H,19,22)(H,20,21,23)
InChIKeyZVYHOMYBWMVJJR-UHFFFAOYSA-N
XLogP2.24
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 137276081
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(3-methylphenoxy)propyl]propanamide
CID 46524305
N-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135885372
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[3-(2-methylpropoxy)propyl]propanamide
CID 137302364
N-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137296529
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-methyl-2-pyridinyl)propanamide
CID 137284829
N-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135667493
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 41331787
N-(3-cyclopentylpropyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137300120
3-(6-methyl-2-pyridinyl)propyl 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
CID 137287411
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-pyridin-4-ylpropanamide
CID 135956168
N-cycloheptyl-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135783256

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide?
The IUPAC name of 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide (CID 137296582) is 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide.
What is the SMILES notation for 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide?
The canonical SMILES for 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide is CSc1nc(C)c(CCC(=O)NCCOc2cccc(C)c2)c(=O)[nH]1.
What is the InChIKey of 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide?
The InChIKey is ZVYHOMYBWMVJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12-5-4-6-14(11-12)24-10-9-19-16(22)8-7-15-13(2)20-18(25-3)21-17(15)23/h4-6,11H,7-10H2,1-3H3,(H,19,22)(H,20,21,23).
What are the key properties of 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide?
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide has a molecular weight of 361.47 g/mol, XLogP of 2.24, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide is sourced from PubChem (CID 137296582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).