5-[[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]amino]pentan-1-ol

C19H21F6N3O3 — CID 23134694

IUPAC5-[[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]amino]pentan-1-ol
SMILESOCCCCCNc1nccc(-c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)n1
InChIInChI=1S/C19H21F6N3O3/c20-18(21,22)11-30-13-4-5-16(31-12-19(23,24)25)14(10-13)15-6-8-27-17(28-15)26-7-2-1-3-9-29/h4-6,8,10,29H,1-3,7,9,11-12H2,(H,26,27,28)
InChIKeyYQNYMRLFVWRWQZ-UHFFFAOYSA-N
MW453.38 g/mol
LogP4.60
Rot. Bonds11

About 5-[[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]amino]pentan-1-ol

5-[[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]amino]pentan-1-ol (PubChem CID 23134694) has the molecular formula C19H21F6N3O3 and a molecular weight of 453.38 g/mol. Its IUPAC name is 5-[[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]amino]pentan-1-ol.

Molecular Properties

Compound Name5-[[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]amino]pentan-1-ol
PubChem CID23134694
Molecular FormulaC19H21F6N3O3
Molecular Weight453.38 g/mol
Exact Mass453.15
IUPAC Name5-[[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]amino]pentan-1-ol
SMILESOCCCCCNc1nccc(-c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)n1
InChIInChI=1S/C19H21F6N3O3/c20-18(21,22)11-30-13-4-5-16(31-12-19(23,24)25)14(10-13)15-6-8-27-17(28-15)26-7-2-1-3-9-29/h4-6,8,10,29H,1-3,7,9,11-12H2,(H,26,27,28)
InChIKeyYQNYMRLFVWRWQZ-UHFFFAOYSA-N
XLogP4.60
TPSA76.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]amino]pentan-1-ol?
The IUPAC name of 5-[[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]amino]pentan-1-ol (CID 23134694) is 5-[[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]amino]pentan-1-ol.
What is the SMILES notation for 5-[[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]amino]pentan-1-ol?
The canonical SMILES for 5-[[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]amino]pentan-1-ol is OCCCCCNc1nccc(-c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)n1.
What is the InChIKey of 5-[[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]amino]pentan-1-ol?
The InChIKey is YQNYMRLFVWRWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F6N3O3/c20-18(21,22)11-30-13-4-5-16(31-12-19(23,24)25)14(10-13)15-6-8-27-17(28-15)26-7-2-1-3-9-29/h4-6,8,10,29H,1-3,7,9,11-12H2,(H,26,27,28).
What are the key properties of 5-[[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]amino]pentan-1-ol?
5-[[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]amino]pentan-1-ol has a molecular weight of 453.38 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]pyrimidin-2-yl]amino]pentan-1-ol is sourced from PubChem (CID 23134694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).