2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide

C16H19N3O2S — CID 136684585

IUPAC2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
SMILESCCc1cc(=O)[nH]c(SC(C)C(=O)Nc2cccc(C)c2)n1
InChIInChI=1S/C16H19N3O2S/c1-4-12-9-14(20)19-16(18-12)22-11(3)15(21)17-13-7-5-6-10(2)8-13/h5-9,11H,4H2,1-3H3,(H,17,21)(H,18,19,20)
InChIKeyKMOHOHGTGNGBQG-UHFFFAOYSA-N
MW317.41 g/mol
LogP2.76
Rot. Bonds5

About 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide

2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide (PubChem CID 136684585) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
PubChem CID136684585
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
SMILESCCc1cc(=O)[nH]c(SC(C)C(=O)Nc2cccc(C)c2)n1
InChIInChI=1S/C16H19N3O2S/c1-4-12-9-14(20)19-16(18-12)22-11(3)15(21)17-13-7-5-6-10(2)8-13/h5-9,11H,4H2,1-3H3,(H,17,21)(H,18,19,20)
InChIKeyKMOHOHGTGNGBQG-UHFFFAOYSA-N
XLogP2.76
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(3-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763464
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 136685856
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide
CID 136684561
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 136684584
N-(4-acetylphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136684566
(2S)-N-(3-chlorophenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763419
N-(3,4-dimethoxyphenyl)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136684506
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-phenoxyphenyl)propanamide
CID 136684531
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 136684499
ethyl 3-[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136684956
(2R)-N-(3-chlorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135853449
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methylphenyl)propanamide
CID 7756114

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide?
The IUPAC name of 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide (CID 136684585) is 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide.
What is the SMILES notation for 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide?
The canonical SMILES for 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide is CCc1cc(=O)[nH]c(SC(C)C(=O)Nc2cccc(C)c2)n1.
What is the InChIKey of 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide?
The InChIKey is KMOHOHGTGNGBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-4-12-9-14(20)19-16(18-12)22-11(3)15(21)17-13-7-5-6-10(2)8-13/h5-9,11H,4H2,1-3H3,(H,17,21)(H,18,19,20).
What are the key properties of 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide?
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide has a molecular weight of 317.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 136684585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).