2-[[(R)-(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C13H12F3N3O2S2 — CID 136783553

IUPAC2-[[(R)-(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(C[S@](=O)Cc2csc(C3CC3)n2)[nH]1
InChIInChI=1S/C13H12F3N3O2S2/c14-13(15,16)9-3-11(20)19-10(18-9)6-23(21)5-8-4-22-12(17-8)7-1-2-7/h3-4,7H,1-2,5-6H2,(H,18,19,20)/t23-/m1/s1
InChIKeyGDLUBAUTOHTTIK-HSZRJFAPSA-N
MW363.39 g/mol
LogP2.57
Rot. Bonds5

About 2-[[(R)-(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[[(R)-(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136783553) has the molecular formula C13H12F3N3O2S2 and a molecular weight of 363.39 g/mol. Its IUPAC name is 2-[[(R)-(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[[(R)-(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136783553
Molecular FormulaC13H12F3N3O2S2
Molecular Weight363.39 g/mol
Exact Mass363.03
IUPAC Name2-[[(R)-(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(C[S@](=O)Cc2csc(C3CC3)n2)[nH]1
InChIInChI=1S/C13H12F3N3O2S2/c14-13(15,16)9-3-11(20)19-10(18-9)6-23(21)5-8-4-22-12(17-8)7-1-2-7/h3-4,7H,1-2,5-6H2,(H,18,19,20)/t23-/m1/s1
InChIKeyGDLUBAUTOHTTIK-HSZRJFAPSA-N
XLogP2.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(R)-(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[[(R)-(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136783553) is 2-[[(R)-(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[[(R)-(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[[(R)-(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(C[S@](=O)Cc2csc(C3CC3)n2)[nH]1.
What is the InChIKey of 2-[[(R)-(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is GDLUBAUTOHTTIK-HSZRJFAPSA-N. The full InChI is InChI=1S/C13H12F3N3O2S2/c14-13(15,16)9-3-11(20)19-10(18-9)6-23(21)5-8-4-22-12(17-8)7-1-2-7/h3-4,7H,1-2,5-6H2,(H,18,19,20)/t23-/m1/s1.
What are the key properties of 2-[[(R)-(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[[(R)-(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 363.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(R)-(2-cyclopropyl-1,3-thiazol-4-yl)methylsulfinyl]methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136783553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).