[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]methanethiol

C16H14F9N5O2S — CID 162556430

IUPAC[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]methanethiol
SMILESCN(c1ccc(C(F)(F)F)nc1)C(S)Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1
InChIInChI=1S/C16H14F9N5O2S/c1-30(8-2-3-9(26-5-8)16(23,24)25)13(33)29-12-27-10(31-6-14(17,18)19)4-11(28-12)32-7-15(20,21)22/h2-5,13,33H,6-7H2,1H3,(H,27,28,29)
InChIKeyALIAXBVCFVYZTN-UHFFFAOYSA-N
MW511.37 g/mol
LogP4.53
Rot. Bonds8

About [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]methanethiol

[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]methanethiol (PubChem CID 162556430) has the molecular formula C16H14F9N5O2S and a molecular weight of 511.37 g/mol. Its IUPAC name is [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]methanethiol.

Molecular Properties

Compound Name[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]methanethiol
PubChem CID162556430
Molecular FormulaC16H14F9N5O2S
Molecular Weight511.37 g/mol
Exact Mass511.07
IUPAC Name[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]methanethiol
SMILESCN(c1ccc(C(F)(F)F)nc1)C(S)Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1
InChIInChI=1S/C16H14F9N5O2S/c1-30(8-2-3-9(26-5-8)16(23,24)25)13(33)29-12-27-10(31-6-14(17,18)19)4-11(28-12)32-7-15(20,21)22/h2-5,13,33H,6-7H2,1H3,(H,27,28,29)
InChIKeyALIAXBVCFVYZTN-UHFFFAOYSA-N
XLogP4.53
TPSA72.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]methanethiol?
The IUPAC name of [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]methanethiol (CID 162556430) is [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]methanethiol.
What is the SMILES notation for [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]methanethiol?
The canonical SMILES for [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]methanethiol is CN(c1ccc(C(F)(F)F)nc1)C(S)Nc1nc(OCC(F)(F)F)cc(OCC(F)(F)F)n1.
What is the InChIKey of [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]methanethiol?
The InChIKey is ALIAXBVCFVYZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F9N5O2S/c1-30(8-2-3-9(26-5-8)16(23,24)25)13(33)29-12-27-10(31-6-14(17,18)19)4-11(28-12)32-7-15(20,21)22/h2-5,13,33H,6-7H2,1H3,(H,27,28,29).
What are the key properties of [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]methanethiol?
[[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]methanethiol has a molecular weight of 511.37 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[4,6-bis(2,2,2-trifluoroethoxy)pyrimidin-2-yl]amino]-[methyl-[6-(trifluoromethyl)-3-pyridinyl]amino]methanethiol is sourced from PubChem (CID 162556430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).