3-[5-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea

C12H10F6N6O2S — CID 58712513

IUPAC3-[5-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1c(Nc2cc(C(F)(F)F)nc(C(F)(F)F)n2)s[nH]c1=O
InChIInChI=1S/C12H10F6N6O2S/c1-24(2)10(26)22-6-7(25)23-27-8(6)20-5-3-4(11(13,14)15)19-9(21-5)12(16,17)18/h3H,1-2H3,(H,22,26)(H,23,25)(H,19,20,21)
InChIKeySUFVKZIZSSBRIR-UHFFFAOYSA-N
MW416.31 g/mol
LogP3.10
Rot. Bonds3

About 3-[5-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea

3-[5-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea (PubChem CID 58712513) has the molecular formula C12H10F6N6O2S and a molecular weight of 416.31 g/mol. Its IUPAC name is 3-[5-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[5-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea
PubChem CID58712513
Molecular FormulaC12H10F6N6O2S
Molecular Weight416.31 g/mol
Exact Mass416.05
IUPAC Name3-[5-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1c(Nc2cc(C(F)(F)F)nc(C(F)(F)F)n2)s[nH]c1=O
InChIInChI=1S/C12H10F6N6O2S/c1-24(2)10(26)22-6-7(25)23-27-8(6)20-5-3-4(11(13,14)15)19-9(21-5)12(16,17)18/h3H,1-2H3,(H,22,26)(H,23,25)(H,19,20,21)
InChIKeySUFVKZIZSSBRIR-UHFFFAOYSA-N
XLogP3.10
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea?
The IUPAC name of 3-[5-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea (CID 58712513) is 3-[5-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[5-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[5-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea is CN(C)C(=O)Nc1c(Nc2cc(C(F)(F)F)nc(C(F)(F)F)n2)s[nH]c1=O.
What is the InChIKey of 3-[5-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea?
The InChIKey is SUFVKZIZSSBRIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6N6O2S/c1-24(2)10(26)22-6-7(25)23-27-8(6)20-5-3-4(11(13,14)15)19-9(21-5)12(16,17)18/h3H,1-2H3,(H,22,26)(H,23,25)(H,19,20,21).
What are the key properties of 3-[5-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea?
3-[5-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea has a molecular weight of 416.31 g/mol, XLogP of 3.10, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[2,6-bis(trifluoromethyl)pyrimidin-4-yl]amino]-3-oxo-1,2-thiazol-4-yl]-1,1-dimethylurea is sourced from PubChem (CID 58712513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).