2-[[(R)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C15H15F3N2O2S — CID 136886594

IUPAC2-[[(R)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1cc(C)cc(C[S@@](=O)Cc2nc(C(F)(F)F)cc(=O)[nH]2)c1
InChIInChI=1S/C15H15F3N2O2S/c1-9-3-10(2)5-11(4-9)7-23(22)8-13-19-12(15(16,17)18)6-14(21)20-13/h3-6H,7-8H2,1-2H3,(H,19,20,21)/t23-/m1/s1
InChIKeySWDPXSMARJZPTC-HSZRJFAPSA-N
MW344.36 g/mol
LogP2.85
Rot. Bonds4

About 2-[[(R)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[[(R)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136886594) has the molecular formula C15H15F3N2O2S and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-[[(R)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[(R)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136886594
Molecular FormulaC15H15F3N2O2S
Molecular Weight344.36 g/mol
Exact Mass344.08
IUPAC Name2-[[(R)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCc1cc(C)cc(C[S@@](=O)Cc2nc(C(F)(F)F)cc(=O)[nH]2)c1
InChIInChI=1S/C15H15F3N2O2S/c1-9-3-10(2)5-11(4-9)7-23(22)8-13-19-12(15(16,17)18)6-14(21)20-13/h3-6H,7-8H2,1-2H3,(H,19,20,21)/t23-/m1/s1
InChIKeySWDPXSMARJZPTC-HSZRJFAPSA-N
XLogP2.85
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[(R)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[[(R)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136886594) is 2-[[(R)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[(R)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[(R)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is Cc1cc(C)cc(C[S@@](=O)Cc2nc(C(F)(F)F)cc(=O)[nH]2)c1.
What is the InChIKey of 2-[[(R)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is SWDPXSMARJZPTC-HSZRJFAPSA-N. The full InChI is InChI=1S/C15H15F3N2O2S/c1-9-3-10(2)5-11(4-9)7-23(22)8-13-19-12(15(16,17)18)6-14(21)20-13/h3-6H,7-8H2,1-2H3,(H,19,20,21)/t23-/m1/s1.
What are the key properties of 2-[[(R)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[[(R)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 344.36 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(R)-(3,5-dimethylphenyl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136886594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).