N-(3,4-dimethylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide

C16H16F3N3O2S — CID 136706622

IUPACN-(3,4-dimethylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nc(C(F)(F)F)cc(=O)[nH]2)cc1C
InChIInChI=1S/C16H16F3N3O2S/c1-8-4-5-11(6-9(8)2)20-14(24)10(3)25-15-21-12(16(17,18)19)7-13(23)22-15/h4-7,10H,1-3H3,(H,20,24)(H,21,22,23)
InChIKeyKZVHVAKWTVIYNA-UHFFFAOYSA-N
MW371.38 g/mol
LogP3.52
Rot. Bonds4

About N-(3,4-dimethylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide

N-(3,4-dimethylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 136706622) has the molecular formula C16H16F3N3O2S and a molecular weight of 371.38 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
PubChem CID136706622
Molecular FormulaC16H16F3N3O2S
Molecular Weight371.38 g/mol
Exact Mass371.09
IUPAC NameN-(3,4-dimethylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
SMILESCc1ccc(NC(=O)C(C)Sc2nc(C(F)(F)F)cc(=O)[nH]2)cc1C
InChIInChI=1S/C16H16F3N3O2S/c1-8-4-5-11(6-9(8)2)20-14(24)10(3)25-15-21-12(16(17,18)19)7-13(23)22-15/h4-7,10H,1-3H3,(H,20,24)(H,21,22,23)
InChIKeyKZVHVAKWTVIYNA-UHFFFAOYSA-N
XLogP3.52
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136797556
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 136706613
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 136684699
(2S)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)propanamide
CID 135552350
2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 136684499
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)propanamide
CID 135552349
N-(4-acetylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135410556
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 135420393
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 136685856
(2R)-N-(4-acetylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135783764
(2R)-N-(3-chlorophenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135853449
N-(3-chloro-4-methylphenyl)-2-[[6-oxo-4-(propan-2-yloxymethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136687238

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide (CID 136706622) is N-(3,4-dimethylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide is Cc1ccc(NC(=O)C(C)Sc2nc(C(F)(F)F)cc(=O)[nH]2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
The InChIKey is KZVHVAKWTVIYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2S/c1-8-4-5-11(6-9(8)2)20-14(24)10(3)25-15-21-12(16(17,18)19)7-13(23)22-15/h4-7,10H,1-3H3,(H,20,24)(H,21,22,23).
What are the key properties of N-(3,4-dimethylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide?
N-(3,4-dimethylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 371.38 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 136706622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).