4-[5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide

C12H16F3N3O2S — CID 130210252

IUPAC4-[5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESCC(C)c1cnc(N2CCS(=O)(=O)CC2)nc1C(F)(F)F
InChIInChI=1S/C12H16F3N3O2S/c1-8(2)9-7-16-11(17-10(9)12(13,14)15)18-3-5-21(19,20)6-4-18/h7-8H,3-6H2,1-2H3
InChIKeyMMVWOTHLVUHAFC-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.85
Rot. Bonds2

About 4-[5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide

4-[5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide (PubChem CID 130210252) has the molecular formula C12H16F3N3O2S and a molecular weight of 323.34 g/mol. Its IUPAC name is 4-[5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide
PubChem CID130210252
Molecular FormulaC12H16F3N3O2S
Molecular Weight323.34 g/mol
Exact Mass323.09
IUPAC Name4-[5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide
SMILESCC(C)c1cnc(N2CCS(=O)(=O)CC2)nc1C(F)(F)F
InChIInChI=1S/C12H16F3N3O2S/c1-8(2)9-7-16-11(17-10(9)12(13,14)15)18-3-5-21(19,20)6-4-18/h7-8H,3-6H2,1-2H3
InChIKeyMMVWOTHLVUHAFC-UHFFFAOYSA-N
XLogP1.85
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide (CID 130210252) is 4-[5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide is CC(C)c1cnc(N2CCS(=O)(=O)CC2)nc1C(F)(F)F.
What is the InChIKey of 4-[5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is MMVWOTHLVUHAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2S/c1-8(2)9-7-16-11(17-10(9)12(13,14)15)18-3-5-21(19,20)6-4-18/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-[5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide?
4-[5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 323.34 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 130210252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).