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

C17H21N3O2S — CID 136684561

IUPAC2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide
SMILESCCc1cc(=O)[nH]c(SC(CC)C(=O)Nc2cccc(C)c2)n1
InChIInChI=1S/C17H21N3O2S/c1-4-12-10-15(21)20-17(19-12)23-14(5-2)16(22)18-13-8-6-7-11(3)9-13/h6-10,14H,4-5H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyQSWYVVYTQLYBQG-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.15
Rot. Bonds6

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

2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide (PubChem CID 136684561) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide.

Molecular Properties

Compound Name2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide
PubChem CID136684561
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide
SMILESCCc1cc(=O)[nH]c(SC(CC)C(=O)Nc2cccc(C)c2)n1
InChIInChI=1S/C17H21N3O2S/c1-4-12-10-15(21)20-17(19-12)23-14(5-2)16(22)18-13-8-6-7-11(3)9-13/h6-10,14H,4-5H2,1-3H3,(H,18,22)(H,19,20,21)
InChIKeyQSWYVVYTQLYBQG-UHFFFAOYSA-N
XLogP3.15
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 136684585
(2S)-N-(3-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763464
N-(3-chlorophenyl)-2-[[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136684440
(2S)-N-(3-methylphenyl)-2-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanamide
CID 136911948
ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate
CID 136685817
N-(3-acetylphenyl)-2-[[6-oxo-4-(phenoxymethyl)-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136687468
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 136685856
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136685024
N-(3,4-dichlorophenyl)-2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136686702
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)propanamide
CID 136684584
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-naphthalen-2-ylbutanamide
CID 135765833
2-[[4-(ethylsulfanylmethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(2-methylphenyl)butanamide
CID 136686712

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide?
The IUPAC name of 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide (CID 136684561) is 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide.
What is the SMILES notation for 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide?
The canonical SMILES for 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide is CCc1cc(=O)[nH]c(SC(CC)C(=O)Nc2cccc(C)c2)n1.
What is the InChIKey of 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide?
The InChIKey is QSWYVVYTQLYBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-4-12-10-15(21)20-17(19-12)23-14(5-2)16(22)18-13-8-6-7-11(3)9-13/h6-10,14H,4-5H2,1-3H3,(H,18,22)(H,19,20,21).
What are the key properties of 2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide?
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)butanamide has a molecular weight of 331.44 g/mol, XLogP of 3.15, 6 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)butanamide is sourced from PubChem (CID 136684561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).