2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide

C17H18F3N3O2S — CID 136684699

IUPAC2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(Sc1nc(C(C)C)cc(=O)[nH]1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18F3N3O2S/c1-9(2)13-8-14(24)23-16(22-13)26-10(3)15(25)21-12-6-4-11(5-7-12)17(18,19)20/h4-10H,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyATNXDWOOHFEHNY-UHFFFAOYSA-N
MW385.41 g/mol
LogP4.03
Rot. Bonds5

About 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide

2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 136684699) has the molecular formula C17H18F3N3O2S and a molecular weight of 385.41 g/mol. Its IUPAC name is 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID136684699
Molecular FormulaC17H18F3N3O2S
Molecular Weight385.41 g/mol
Exact Mass385.11
IUPAC Name2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(Sc1nc(C(C)C)cc(=O)[nH]1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18F3N3O2S/c1-9(2)13-8-14(24)23-16(22-13)26-10(3)15(25)21-12-6-4-11(5-7-12)17(18,19)20/h4-10H,1-3H3,(H,21,25)(H,22,23,24)
InChIKeyATNXDWOOHFEHNY-UHFFFAOYSA-N
XLogP4.03
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.03
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-[4-(trifluoromethyl)phenyl]propanamide
CID 136684499
N-(4-chlorophenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136797556
(2S)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 7225818
(2S)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 135557037
N-(3,4-dimethylphenyl)-2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136706622
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552331
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanyl]-N-(4-piperidin-1-ylphenyl)propanamide
CID 136706613
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
(2R)-N-(4-acetylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135783764
N-(4-hydroxyphenyl)-2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136684758
methyl 2-[2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136684826

Frequently Asked Questions

What is the IUPAC name of 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide (CID 136684699) is 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide is CC(Sc1nc(C(C)C)cc(=O)[nH]1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is ATNXDWOOHFEHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2S/c1-9(2)13-8-14(24)23-16(22-13)26-10(3)15(25)21-12-6-4-11(5-7-12)17(18,19)20/h4-10H,1-3H3,(H,21,25)(H,22,23,24).
What are the key properties of 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide?
2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 385.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-oxo-4-propan-2-yl-1H-pyrimidin-2-yl)sulfanyl]-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 136684699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).