3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-[5-(difluoromethyl)thiophen-2-yl]-1-methylurea

C15H12F8N4O3S — CID 90141492

IUPAC3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-[5-(difluoromethyl)thiophen-2-yl]-1-methylurea
SMILESCN(C(=O)Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1)c1ccc(C(F)F)s1
InChIInChI=1S/C15H12F8N4O3S/c1-27(10-3-2-7(31-10)11(16)17)13(28)26-12-24-8(29-5-14(18,19)20)4-9(25-12)30-6-15(21,22)23/h2-4,11H,5-6H2,1H3,(H,24,25,26,28)
InChIKeyYSBADIDPEWYATP-UHFFFAOYSA-N
MW480.34 g/mol
LogP5.03
Rot. Bonds7

About 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-[5-(difluoromethyl)thiophen-2-yl]-1-methylurea

3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-[5-(difluoromethyl)thiophen-2-yl]-1-methylurea (PubChem CID 90141492) has the molecular formula C15H12F8N4O3S and a molecular weight of 480.34 g/mol. Its IUPAC name is 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-[5-(difluoromethyl)thiophen-2-yl]-1-methylurea.

Molecular Properties

Compound Name3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-[5-(difluoromethyl)thiophen-2-yl]-1-methylurea
PubChem CID90141492
Molecular FormulaC15H12F8N4O3S
Molecular Weight480.34 g/mol
Exact Mass480.05
IUPAC Name3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-[5-(difluoromethyl)thiophen-2-yl]-1-methylurea
SMILESCN(C(=O)Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1)c1ccc(C(F)F)s1
InChIInChI=1S/C15H12F8N4O3S/c1-27(10-3-2-7(31-10)11(16)17)13(28)26-12-24-8(29-5-14(18,19)20)4-9(25-12)30-6-15(21,22)23/h2-4,11H,5-6H2,1H3,(H,24,25,26,28)
InChIKeyYSBADIDPEWYATP-UHFFFAOYSA-N
XLogP5.03
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.34
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-[5-(difluoromethyl)thiophen-2-yl]-1-methylurea?
The IUPAC name of 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-[5-(difluoromethyl)thiophen-2-yl]-1-methylurea (CID 90141492) is 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-[5-(difluoromethyl)thiophen-2-yl]-1-methylurea.
What is the SMILES notation for 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-[5-(difluoromethyl)thiophen-2-yl]-1-methylurea?
The canonical SMILES for 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-[5-(difluoromethyl)thiophen-2-yl]-1-methylurea is CN(C(=O)Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1)c1ccc(C(F)F)s1.
What is the InChIKey of 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-[5-(difluoromethyl)thiophen-2-yl]-1-methylurea?
The InChIKey is YSBADIDPEWYATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F8N4O3S/c1-27(10-3-2-7(31-10)11(16)17)13(28)26-12-24-8(29-5-14(18,19)20)4-9(25-12)30-6-15(21,22)23/h2-4,11H,5-6H2,1H3,(H,24,25,26,28).
What are the key properties of 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-[5-(difluoromethyl)thiophen-2-yl]-1-methylurea?
3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-[5-(difluoromethyl)thiophen-2-yl]-1-methylurea has a molecular weight of 480.34 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-[5-(difluoromethyl)thiophen-2-yl]-1-methylurea is sourced from PubChem (CID 90141492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).