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

C22H17F9N4O4S — CID 86718393

IUPAC1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)s1)N(COCc1ccccc1)c1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1
InChIInChI=1S/C22H17F9N4O4S/c23-20(24,25)10-38-15-8-16(39-11-21(26,27)28)33-18(32-15)35(12-37-9-13-4-2-1-3-5-13)19(36)34-17-7-6-14(40-17)22(29,30)31/h1-8H,9-12H2,(H,34,36)
InChIKeyZOMUOZJSIWCRNA-UHFFFAOYSA-N
MW604.45 g/mol
LogP6.65
Rot. Bonds10

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

1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea (PubChem CID 86718393) has the molecular formula C22H17F9N4O4S and a molecular weight of 604.45 g/mol. Its IUPAC name is 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea.

Molecular Properties

Compound Name1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea
PubChem CID86718393
Molecular FormulaC22H17F9N4O4S
Molecular Weight604.45 g/mol
Exact Mass604.08
IUPAC Name1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)s1)N(COCc1ccccc1)c1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1
InChIInChI=1S/C22H17F9N4O4S/c23-20(24,25)10-38-15-8-16(39-11-21(26,27)28)33-18(32-15)35(12-37-9-13-4-2-1-3-5-13)19(36)34-17-7-6-14(40-17)22(29,30)31/h1-8H,9-12H2,(H,34,36)
InChIKeyZOMUOZJSIWCRNA-UHFFFAOYSA-N
XLogP6.65
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.45
LogP ≤ 56.65
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-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea?
The IUPAC name of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea (CID 86718393) is 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(phenylmethoxymethyl)-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-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea?
The canonical SMILES for 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea is O=C(Nc1ccc(C(F)(F)F)s1)N(COCc1ccccc1)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-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea?
The InChIKey is ZOMUOZJSIWCRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F9N4O4S/c23-20(24,25)10-38-15-8-16(39-11-21(26,27)28)33-18(32-15)35(12-37-9-13-4-2-1-3-5-13)19(36)34-17-7-6-14(40-17)22(29,30)31/h1-8H,9-12H2,(H,34,36).
What are the key properties of 1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea?
1-[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]-1-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea has a molecular weight of 604.45 g/mol, XLogP of 6.65, 10 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-(phenylmethoxymethyl)-3-[5-(trifluoromethyl)thiophen-2-yl]urea is sourced from PubChem (CID 86718393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).