2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one

C13H16F3N3O2S — CID 135561647

IUPAC2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCCCC1
InChIInChI=1S/C13H16F3N3O2S/c14-13(15,16)9-7-10(20)18-12(17-9)22-8-11(21)19-5-3-1-2-4-6-19/h7H,1-6,8H2,(H,17,18,20)
InChIKeyRIGAOYLBPBETLP-UHFFFAOYSA-N
MW335.35 g/mol
LogP2.28
Rot. Bonds3

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

2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 135561647) has the molecular formula C13H16F3N3O2S and a molecular weight of 335.35 g/mol. Its IUPAC name is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID135561647
Molecular FormulaC13H16F3N3O2S
Molecular Weight335.35 g/mol
Exact Mass335.09
IUPAC Name2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCCCC1
InChIInChI=1S/C13H16F3N3O2S/c14-13(15,16)9-7-10(20)18-12(17-9)22-8-11(21)19-5-3-1-2-4-6-19/h7H,1-6,8H2,(H,17,18,20)
InChIKeyRIGAOYLBPBETLP-UHFFFAOYSA-N
XLogP2.28
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 135561647) is 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=C(CSc1nc(C(F)(F)F)cc(=O)[nH]1)N1CCCCCC1.
What is the InChIKey of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is RIGAOYLBPBETLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2S/c14-13(15,16)9-7-10(20)18-12(17-9)22-8-11(21)19-5-3-1-2-4-6-19/h7H,1-6,8H2,(H,17,18,20).
What are the key properties of 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 335.35 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135561647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).