4,4-dimethyl-3-pyrimidin-5-yl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-3-ol

C18H21F3N2OS — CID 67951051

IUPAC4,4-dimethyl-3-pyrimidin-5-yl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-3-ol
SMILESCC(C)(C)C(O)(CCc1ccc(SC(F)(F)F)cc1)c1cncnc1
InChIInChI=1S/C18H21F3N2OS/c1-16(2,3)17(24,14-10-22-12-23-11-14)9-8-13-4-6-15(7-5-13)25-18(19,20)21/h4-7,10-12,24H,8-9H2,1-3H3
InChIKeyJQJVKAMXXMSLCU-UHFFFAOYSA-N
MW370.44 g/mol
LogP4.95
Rot. Bonds5

About 4,4-dimethyl-3-pyrimidin-5-yl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-3-ol

4,4-dimethyl-3-pyrimidin-5-yl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-3-ol (PubChem CID 67951051) has the molecular formula C18H21F3N2OS and a molecular weight of 370.44 g/mol. Its IUPAC name is 4,4-dimethyl-3-pyrimidin-5-yl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-3-ol.

Molecular Properties

Compound Name4,4-dimethyl-3-pyrimidin-5-yl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-3-ol
PubChem CID67951051
Molecular FormulaC18H21F3N2OS
Molecular Weight370.44 g/mol
Exact Mass370.13
IUPAC Name4,4-dimethyl-3-pyrimidin-5-yl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-3-ol
SMILESCC(C)(C)C(O)(CCc1ccc(SC(F)(F)F)cc1)c1cncnc1
InChIInChI=1S/C18H21F3N2OS/c1-16(2,3)17(24,14-10-22-12-23-11-14)9-8-13-4-6-15(7-5-13)25-18(19,20)21/h4-7,10-12,24H,8-9H2,1-3H3
InChIKeyJQJVKAMXXMSLCU-UHFFFAOYSA-N
XLogP4.95
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-pyrimidin-5-yl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-3-ol?
The IUPAC name of 4,4-dimethyl-3-pyrimidin-5-yl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-3-ol (CID 67951051) is 4,4-dimethyl-3-pyrimidin-5-yl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-3-ol.
What is the SMILES notation for 4,4-dimethyl-3-pyrimidin-5-yl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-3-ol?
The canonical SMILES for 4,4-dimethyl-3-pyrimidin-5-yl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-3-ol is CC(C)(C)C(O)(CCc1ccc(SC(F)(F)F)cc1)c1cncnc1.
What is the InChIKey of 4,4-dimethyl-3-pyrimidin-5-yl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-3-ol?
The InChIKey is JQJVKAMXXMSLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2OS/c1-16(2,3)17(24,14-10-22-12-23-11-14)9-8-13-4-6-15(7-5-13)25-18(19,20)21/h4-7,10-12,24H,8-9H2,1-3H3.
What are the key properties of 4,4-dimethyl-3-pyrimidin-5-yl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-3-ol?
4,4-dimethyl-3-pyrimidin-5-yl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-3-ol has a molecular weight of 370.44 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-pyrimidin-5-yl-1-[4-(trifluoromethylsulfanyl)phenyl]pentan-3-ol is sourced from PubChem (CID 67951051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).