2-[(4-ethenyl-1,3-thiazol-5-yl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)-4H-pyrimidin-4-ol

C12H12F3N3OS2 — CID 90696963

IUPAC2-[(4-ethenyl-1,3-thiazol-5-yl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)-4H-pyrimidin-4-ol
SMILESC=Cc1ncsc1CSC1=NC(C(F)(F)F)=CC(O)N1C
InChIInChI=1S/C12H12F3N3OS2/c1-3-7-8(21-6-16-7)5-20-11-17-9(12(13,14)15)4-10(19)18(11)2/h3-4,6,10,19H,1,5H2,2H3
InChIKeyBPCKVOLEWQYISY-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.09
Rot. Bonds3

About 2-[(4-ethenyl-1,3-thiazol-5-yl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)-4H-pyrimidin-4-ol

2-[(4-ethenyl-1,3-thiazol-5-yl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)-4H-pyrimidin-4-ol (PubChem CID 90696963) has the molecular formula C12H12F3N3OS2 and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-[(4-ethenyl-1,3-thiazol-5-yl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)-4H-pyrimidin-4-ol.

Molecular Properties

Compound Name2-[(4-ethenyl-1,3-thiazol-5-yl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)-4H-pyrimidin-4-ol
PubChem CID90696963
Molecular FormulaC12H12F3N3OS2
Molecular Weight335.38 g/mol
Exact Mass335.04
IUPAC Name2-[(4-ethenyl-1,3-thiazol-5-yl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)-4H-pyrimidin-4-ol
SMILESC=Cc1ncsc1CSC1=NC(C(F)(F)F)=CC(O)N1C
InChIInChI=1S/C12H12F3N3OS2/c1-3-7-8(21-6-16-7)5-20-11-17-9(12(13,14)15)4-10(19)18(11)2/h3-4,6,10,19H,1,5H2,2H3
InChIKeyBPCKVOLEWQYISY-UHFFFAOYSA-N
XLogP3.09
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethenyl-1,3-thiazol-5-yl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)-4H-pyrimidin-4-ol?
The IUPAC name of 2-[(4-ethenyl-1,3-thiazol-5-yl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)-4H-pyrimidin-4-ol (CID 90696963) is 2-[(4-ethenyl-1,3-thiazol-5-yl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)-4H-pyrimidin-4-ol.
What is the SMILES notation for 2-[(4-ethenyl-1,3-thiazol-5-yl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)-4H-pyrimidin-4-ol?
The canonical SMILES for 2-[(4-ethenyl-1,3-thiazol-5-yl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)-4H-pyrimidin-4-ol is C=Cc1ncsc1CSC1=NC(C(F)(F)F)=CC(O)N1C.
What is the InChIKey of 2-[(4-ethenyl-1,3-thiazol-5-yl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)-4H-pyrimidin-4-ol?
The InChIKey is BPCKVOLEWQYISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3OS2/c1-3-7-8(21-6-16-7)5-20-11-17-9(12(13,14)15)4-10(19)18(11)2/h3-4,6,10,19H,1,5H2,2H3.
What are the key properties of 2-[(4-ethenyl-1,3-thiazol-5-yl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)-4H-pyrimidin-4-ol?
2-[(4-ethenyl-1,3-thiazol-5-yl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)-4H-pyrimidin-4-ol has a molecular weight of 335.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethenyl-1,3-thiazol-5-yl)methylsulfanyl]-3-methyl-6-(trifluoromethyl)-4H-pyrimidin-4-ol is sourced from PubChem (CID 90696963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).