3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-bromothiophen-2-yl)-1-methylurea;3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-chlorothiophen-2-yl)-1-methylurea

C28H22BrClF12N8O6S2 — CID 157473255

IUPAC3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-bromothiophen-2-yl)-1-methylurea;3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-chlorothiophen-2-yl)-1-methylurea
SMILESCN(C(=O)Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1)c1cc(Br)cs1.CN(C(=O)Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1)c1cc(Cl)cs1
InChIInChI=1S/C14H11BrF6N4O3S.C14H11ClF6N4O3S/c2*1-25(10-2-7(15)4-29-10)12(26)24-11-22-8(27-5-13(16,17)18)3-9(23-11)28-6-14(19,20)21/h2*2-4H,5-6H2,1H3,(H,22,23,24,26)
InChIKeyBVHDBXDHRSYDEN-UHFFFAOYSA-N
MW974.00 g/mol
LogP9.59
Rot. Bonds12

About 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-bromothiophen-2-yl)-1-methylurea;3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-chlorothiophen-2-yl)-1-methylurea

3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-bromothiophen-2-yl)-1-methylurea;3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-chlorothiophen-2-yl)-1-methylurea (PubChem CID 157473255) has the molecular formula C28H22BrClF12N8O6S2 and a molecular weight of 974.00 g/mol. Its IUPAC name is 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-bromothiophen-2-yl)-1-methylurea;3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-chlorothiophen-2-yl)-1-methylurea.

Molecular Properties

Compound Name3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-bromothiophen-2-yl)-1-methylurea;3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-chlorothiophen-2-yl)-1-methylurea
PubChem CID157473255
Molecular FormulaC28H22BrClF12N8O6S2
Molecular Weight974.00 g/mol
Exact Mass971.98
IUPAC Name3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-bromothiophen-2-yl)-1-methylurea;3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-chlorothiophen-2-yl)-1-methylurea
SMILESCN(C(=O)Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1)c1cc(Br)cs1.CN(C(=O)Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1)c1cc(Cl)cs1
InChIInChI=1S/C14H11BrF6N4O3S.C14H11ClF6N4O3S/c2*1-25(10-2-7(15)4-29-10)12(26)24-11-22-8(27-5-13(16,17)18)3-9(23-11)28-6-14(19,20)21/h2*2-4H,5-6H2,1H3,(H,22,23,24,26)
InChIKeyBVHDBXDHRSYDEN-UHFFFAOYSA-N
XLogP9.59
TPSA153.16 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500974.00
LogP ≤ 59.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-bromothiophen-2-yl)-1-methylurea;3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-chlorothiophen-2-yl)-1-methylurea with MolForge

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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-(4-bromothiophen-2-yl)-1-methylurea;3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-chlorothiophen-2-yl)-1-methylurea?
The IUPAC name of 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-bromothiophen-2-yl)-1-methylurea;3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-chlorothiophen-2-yl)-1-methylurea (CID 157473255) is 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-bromothiophen-2-yl)-1-methylurea;3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-chlorothiophen-2-yl)-1-methylurea.
What is the SMILES notation for 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-bromothiophen-2-yl)-1-methylurea;3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-chlorothiophen-2-yl)-1-methylurea?
The canonical SMILES for 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-bromothiophen-2-yl)-1-methylurea;3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-chlorothiophen-2-yl)-1-methylurea is CN(C(=O)Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1)c1cc(Br)cs1.CN(C(=O)Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1)c1cc(Cl)cs1.
What is the InChIKey of 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-bromothiophen-2-yl)-1-methylurea;3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-chlorothiophen-2-yl)-1-methylurea?
The InChIKey is BVHDBXDHRSYDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrF6N4O3S.C14H11ClF6N4O3S/c2*1-25(10-2-7(15)4-29-10)12(26)24-11-22-8(27-5-13(16,17)18)3-9(23-11)28-6-14(19,20)21/h2*2-4H,5-6H2,1H3,(H,22,23,24,26).
What are the key properties of 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-bromothiophen-2-yl)-1-methylurea;3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-chlorothiophen-2-yl)-1-methylurea?
3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-bromothiophen-2-yl)-1-methylurea;3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-chlorothiophen-2-yl)-1-methylurea has a molecular weight of 974.00 g/mol, XLogP of 9.59, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-bromothiophen-2-yl)-1-methylurea;3-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(4-chlorothiophen-2-yl)-1-methylurea is sourced from PubChem (CID 157473255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).