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

C16H13F9N4O4S — CID 86718390

IUPAC1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(methoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea
SMILESCOCN(C(=O)Nc1ccc(C(F)(F)F)s1)c1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1
InChIInChI=1S/C16H13F9N4O4S/c1-31-7-29(13(30)28-11-3-2-8(34-11)16(23,24)25)12-26-9(32-5-14(17,18)19)4-10(27-12)33-6-15(20,21)22/h2-4H,5-7H2,1H3,(H,28,30)
InChIKeyMTKNBRVQWFDAPT-UHFFFAOYSA-N
MW528.35 g/mol
LogP5.08
Rot. Bonds8

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

1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(methoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea (PubChem CID 86718390) has the molecular formula C16H13F9N4O4S and a molecular weight of 528.35 g/mol. Its IUPAC name is 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(methoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea.

Molecular Properties

Compound Name1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(methoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea
PubChem CID86718390
Molecular FormulaC16H13F9N4O4S
Molecular Weight528.35 g/mol
Exact Mass528.05
IUPAC Name1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(methoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea
SMILESCOCN(C(=O)Nc1ccc(C(F)(F)F)s1)c1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1
InChIInChI=1S/C16H13F9N4O4S/c1-31-7-29(13(30)28-11-3-2-8(34-11)16(23,24)25)12-26-9(32-5-14(17,18)19)4-10(27-12)33-6-15(20,21)22/h2-4H,5-7H2,1H3,(H,28,30)
InChIKeyMTKNBRVQWFDAPT-UHFFFAOYSA-N
XLogP5.08
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.35
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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-(methoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea?
The IUPAC name of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(methoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea (CID 86718390) is 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(methoxymethyl)-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-(methoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea?
The canonical SMILES for 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(methoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea is COCN(C(=O)Nc1ccc(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-(methoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea?
The InChIKey is MTKNBRVQWFDAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F9N4O4S/c1-31-7-29(13(30)28-11-3-2-8(34-11)16(23,24)25)12-26-9(32-5-14(17,18)19)4-10(27-12)33-6-15(20,21)22/h2-4H,5-7H2,1H3,(H,28,30).
What are the key properties of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(methoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea?
1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(methoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea has a molecular weight of 528.35 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(methoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea is sourced from PubChem (CID 86718390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).