(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone;methane

C21H31F3N4O3S — CID 160597437

IUPAC(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone;methane
SMILESC.CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1Nc1ncc(C(=O)N2CCS(=O)(=O)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C20H27F3N4O3S.CH4/c1-18(2)12-4-5-19(3,10-12)16(18)26-17-24-11-13(14(25-17)20(21,22)23)15(28)27-6-8-31(29,30)9-7-27;/h11-12,16H,4-10H2,1-3H3,(H,24,25,26);1H4/t12-,16-,19+;/m1./s1
InChIKeyRDUYVUJNUKMZPL-XBJRIODESA-N
MW476.57 g/mol
LogP3.63
Rot. Bonds3

About (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone;methane

(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone;methane (PubChem CID 160597437) has the molecular formula C21H31F3N4O3S and a molecular weight of 476.57 g/mol. Its IUPAC name is (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone;methane.

Molecular Properties

Compound Name(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone;methane
PubChem CID160597437
Molecular FormulaC21H31F3N4O3S
Molecular Weight476.57 g/mol
Exact Mass476.21
IUPAC Name(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone;methane
SMILESC.CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1Nc1ncc(C(=O)N2CCS(=O)(=O)CC2)c(C(F)(F)F)n1
InChIInChI=1S/C20H27F3N4O3S.CH4/c1-18(2)12-4-5-19(3,10-12)16(18)26-17-24-11-13(14(25-17)20(21,22)23)15(28)27-6-8-31(29,30)9-7-27;/h11-12,16H,4-10H2,1-3H3,(H,24,25,26);1H4/t12-,16-,19+;/m1./s1
InChIKeyRDUYVUJNUKMZPL-XBJRIODESA-N
XLogP3.63
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone;methane?
The IUPAC name of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone;methane (CID 160597437) is (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone;methane.
What is the SMILES notation for (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone;methane?
The canonical SMILES for (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone;methane is C.CC1(C)[C@@H]2CC[C@@](C)(C2)[C@@H]1Nc1ncc(C(=O)N2CCS(=O)(=O)CC2)c(C(F)(F)F)n1.
What is the InChIKey of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone;methane?
The InChIKey is RDUYVUJNUKMZPL-XBJRIODESA-N. The full InChI is InChI=1S/C20H27F3N4O3S.CH4/c1-18(2)12-4-5-19(3,10-12)16(18)26-17-24-11-13(14(25-17)20(21,22)23)15(28)27-6-8-31(29,30)9-7-27;/h11-12,16H,4-10H2,1-3H3,(H,24,25,26);1H4/t12-,16-,19+;/m1./s1.
What are the key properties of (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone;methane?
(1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone;methane has a molecular weight of 476.57 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxo-1,4-thiazinan-4-yl)-[4-(trifluoromethyl)-2-[[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]pyrimidin-5-yl]methanone;methane is sourced from PubChem (CID 160597437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).