3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide

C19H23F2N3O2S — CID 9456624

IUPAC3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCNC(=O)CCc2c(C)nc(SC(F)F)nc2C)cc1
InChIInChI=1S/C19H23F2N3O2S/c1-12-4-6-15(7-5-12)26-11-10-22-17(25)9-8-16-13(2)23-19(24-14(16)3)27-18(20)21/h4-7,18H,8-11H2,1-3H3,(H,22,25)
InChIKeyHZTHGMVTIZLDSZ-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.84
Rot. Bonds9

About 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide

3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide (PubChem CID 9456624) has the molecular formula C19H23F2N3O2S and a molecular weight of 395.48 g/mol. Its IUPAC name is 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide
PubChem CID9456624
Molecular FormulaC19H23F2N3O2S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCNC(=O)CCc2c(C)nc(SC(F)F)nc2C)cc1
InChIInChI=1S/C19H23F2N3O2S/c1-12-4-6-15(7-5-12)26-11-10-22-17(25)9-8-16-13(2)23-19(24-14(16)3)27-18(20)21/h4-7,18H,8-11H2,1-3H3,(H,22,25)
InChIKeyHZTHGMVTIZLDSZ-UHFFFAOYSA-N
XLogP3.84
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.84
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-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 8927521
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 18119234
N-[2-(4-methylphenoxy)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 38449993
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[3-(3-methylphenoxy)propyl]propanamide
CID 46524305
N-[2-(4-methylphenoxy)ethyl]-3-phenylpropanamide
CID 5227207
N-[2-(4-aminophenoxy)ethyl]-3-(4-methylphenyl)propanamide
CID 84816880
N-[2-(4-methylphenoxy)ethyl]pentanamide
CID 19174784
N-[2-(4-tert-butylphenoxy)ethyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 31974696
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(4-methylphenoxy)ethyl]acetamide
CID 38572750
N-[2-(4-methylphenoxy)ethyl]-2-(4-methylphenyl)acetamide
CID 40724453
3-(1,3-benzothiazol-2-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 9366484
4-(methylamino)-N-[3-(4-methylphenoxy)propyl]butanamide;hydrochloride
CID 119757236

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide?
The IUPAC name of 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide (CID 9456624) is 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide.
What is the SMILES notation for 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide?
The canonical SMILES for 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide is Cc1ccc(OCCNC(=O)CCc2c(C)nc(SC(F)F)nc2C)cc1.
What is the InChIKey of 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide?
The InChIKey is HZTHGMVTIZLDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O2S/c1-12-4-6-15(7-5-12)26-11-10-22-17(25)9-8-16-13(2)23-19(24-14(16)3)27-18(20)21/h4-7,18H,8-11H2,1-3H3,(H,22,25).
What are the key properties of 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide?
3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide has a molecular weight of 395.48 g/mol, XLogP of 3.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[2-(4-methylphenoxy)ethyl]propanamide is sourced from PubChem (CID 9456624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).