2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C14H11F3N2O3S — CID 146025401

IUPAC2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOc1cccc(C(=O)CSc2nc(C(F)(F)F)cc(=O)[nH]2)c1
InChIInChI=1S/C14H11F3N2O3S/c1-22-9-4-2-3-8(5-9)10(20)7-23-13-18-11(14(15,16)17)6-12(21)19-13/h2-6H,7H2,1H3,(H,18,19,21)
InChIKeyKTEMSBXMRCTTAV-UHFFFAOYSA-N
MW344.31 g/mol
LogP2.77
Rot. Bonds5

About 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 146025401) has the molecular formula C14H11F3N2O3S and a molecular weight of 344.31 g/mol. Its IUPAC name is 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID146025401
Molecular FormulaC14H11F3N2O3S
Molecular Weight344.31 g/mol
Exact Mass344.04
IUPAC Name2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESCOc1cccc(C(=O)CSc2nc(C(F)(F)F)cc(=O)[nH]2)c1
InChIInChI=1S/C14H11F3N2O3S/c1-22-9-4-2-3-8(5-9)10(20)7-23-13-18-11(14(15,16)17)6-12(21)19-13/h2-6H,7H2,1H3,(H,18,19,21)
InChIKeyKTEMSBXMRCTTAV-UHFFFAOYSA-N
XLogP2.77
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 146025401) is 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is COc1cccc(C(=O)CSc2nc(C(F)(F)F)cc(=O)[nH]2)c1.
What is the InChIKey of 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is KTEMSBXMRCTTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3S/c1-22-9-4-2-3-8(5-9)10(20)7-23-13-18-11(14(15,16)17)6-12(21)19-13/h2-6H,7H2,1H3,(H,18,19,21).
What are the key properties of 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 344.31 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 146025401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).