3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(3-methylphenoxy)propyl]propanamide

C20H27N3O2S — CID 46524305

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(3-methylphenoxy)propyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)NCCCOc2cccc(C)c2)c(C)n1
InChIInChI=1S/C20H27N3O2S/c1-14-7-5-8-17(13-14)25-12-6-11-21-19(24)10-9-18-15(2)22-20(26-4)23-16(18)3/h5,7-8,13H,6,9-12H2,1-4H3,(H,21,24)
InChIKeyBYQVEGRZTVNSBV-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.64
Rot. Bonds9

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(3-methylphenoxy)propyl]propanamide

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(3-methylphenoxy)propyl]propanamide (PubChem CID 46524305) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(3-methylphenoxy)propyl]propanamide.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(3-methylphenoxy)propyl]propanamide
PubChem CID46524305
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(3-methylphenoxy)propyl]propanamide
SMILESCSc1nc(C)c(CCC(=O)NCCCOc2cccc(C)c2)c(C)n1
InChIInChI=1S/C20H27N3O2S/c1-14-7-5-8-17(13-14)25-12-6-11-21-19(24)10-9-18-15(2)22-20(26-4)23-16(18)3/h5,7-8,13H,6,9-12H2,1-4H3,(H,21,24)
InChIKeyBYQVEGRZTVNSBV-UHFFFAOYSA-N
XLogP3.64
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 18119234
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 137296582
2-(3-methylphenoxy)-N-[3-(3-methylphenoxy)propyl]acetamide
CID 24533364
N-[3-(3-methylphenoxy)propyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 24525020
3-(2,4-dimethylpyrimido[1,2-b]indazol-3-yl)-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 41331787
N-(6-hydroxyhexyl)-4-(3-methylphenoxy)butanamide
CID 103919173
3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9456624
3-[3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanoylamino]-N-(3-ethoxypropyl)benzamide
CID 55801680
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-[(4-fluorophenyl)methoxy]phenyl]propanamide
CID 46598990
N-[4-[3-(3-methylphenoxy)propylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 46438274
3-(2-aminophenyl)-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 120608235
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide
CID 51204837

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(3-methylphenoxy)propyl]propanamide?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(3-methylphenoxy)propyl]propanamide (CID 46524305) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(3-methylphenoxy)propyl]propanamide.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(3-methylphenoxy)propyl]propanamide?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(3-methylphenoxy)propyl]propanamide is CSc1nc(C)c(CCC(=O)NCCCOc2cccc(C)c2)c(C)n1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(3-methylphenoxy)propyl]propanamide?
The InChIKey is BYQVEGRZTVNSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-14-7-5-8-17(13-14)25-12-6-11-21-19(24)10-9-18-15(2)22-20(26-4)23-16(18)3/h5,7-8,13H,6,9-12H2,1-4H3,(H,21,24).
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(3-methylphenoxy)propyl]propanamide?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(3-methylphenoxy)propyl]propanamide has a molecular weight of 373.52 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(3-methylphenoxy)propyl]propanamide is sourced from PubChem (CID 46524305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).