1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,3-dimethyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea

C16H13F9N4O3S — CID 86718389

IUPAC1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,3-dimethyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea
SMILESCN(C(=O)N(C)c1ccc(C(F)(F)F)s1)c1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1
InChIInChI=1S/C16H13F9N4O3S/c1-28(11-4-3-8(33-11)16(23,24)25)13(30)29(2)12-26-9(31-6-14(17,18)19)5-10(27-12)32-7-15(20,21)22/h3-5H,6-7H2,1-2H3
InChIKeySACISCWXDFVZOT-UHFFFAOYSA-N
MW512.35 g/mol
LogP5.13
Rot. Bonds6

About 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,3-dimethyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea

1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,3-dimethyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea (PubChem CID 86718389) has the molecular formula C16H13F9N4O3S and a molecular weight of 512.35 g/mol. Its IUPAC name is 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,3-dimethyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea.

Molecular Properties

Compound Name1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,3-dimethyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea
PubChem CID86718389
Molecular FormulaC16H13F9N4O3S
Molecular Weight512.35 g/mol
Exact Mass512.06
IUPAC Name1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,3-dimethyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea
SMILESCN(C(=O)N(C)c1ccc(C(F)(F)F)s1)c1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1
InChIInChI=1S/C16H13F9N4O3S/c1-28(11-4-3-8(33-11)16(23,24)25)13(30)29(2)12-26-9(31-6-14(17,18)19)5-10(27-12)32-7-15(20,21)22/h3-5H,6-7H2,1-2H3
InChIKeySACISCWXDFVZOT-UHFFFAOYSA-N
XLogP5.13
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.35
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,3-dimethyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea?
The IUPAC name of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,3-dimethyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea (CID 86718389) is 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,3-dimethyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea.
What is the SMILES notation for 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,3-dimethyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea?
The canonical SMILES for 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,3-dimethyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea is CN(C(=O)N(C)c1ccc(C(F)(F)F)s1)c1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1.
What is the InChIKey of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,3-dimethyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea?
The InChIKey is SACISCWXDFVZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F9N4O3S/c1-28(11-4-3-8(33-11)16(23,24)25)13(30)29(2)12-26-9(31-6-14(17,18)19)5-10(27-12)32-7-15(20,21)22/h3-5H,6-7H2,1-2H3.
What are the key properties of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,3-dimethyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea?
1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,3-dimethyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea has a molecular weight of 512.35 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1,3-dimethyl-3-[5-(trifluoromethyl)thiophen-2-yl]urea is sourced from PubChem (CID 86718389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).