2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C14H13F3N2O3S — CID 135561743

IUPAC2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOc1cc(CSc2nc(C(F)(F)F)cc(=O)[nH]2)cc(OC)c1
InChIInChI=1S/C14H13F3N2O3S/c1-21-9-3-8(4-10(5-9)22-2)7-23-13-18-11(14(15,16)17)6-12(20)19-13/h3-6H,7H2,1-2H3,(H,18,19,20)
InChIKeyHCECVCVFYINQOB-UHFFFAOYSA-N
MW346.33 g/mol
LogP3.10
Rot. Bonds5

About 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135561743) has the molecular formula C14H13F3N2O3S and a molecular weight of 346.33 g/mol. Its IUPAC name is 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135561743
Molecular FormulaC14H13F3N2O3S
Molecular Weight346.33 g/mol
Exact Mass346.06
IUPAC Name2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOc1cc(CSc2nc(C(F)(F)F)cc(=O)[nH]2)cc(OC)c1
InChIInChI=1S/C14H13F3N2O3S/c1-21-9-3-8(4-10(5-9)22-2)7-23-13-18-11(14(15,16)17)6-12(20)19-13/h3-6H,7H2,1-2H3,(H,18,19,20)
InChIKeyHCECVCVFYINQOB-UHFFFAOYSA-N
XLogP3.10
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135561743) is 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is COc1cc(CSc2nc(C(F)(F)F)cc(=O)[nH]2)cc(OC)c1.
What is the InChIKey of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is HCECVCVFYINQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3S/c1-21-9-3-8(4-10(5-9)22-2)7-23-13-18-11(14(15,16)17)6-12(20)19-13/h3-6H,7H2,1-2H3,(H,18,19,20).
What are the key properties of 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 346.33 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethoxyphenyl)methylsulfanyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135561743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).