6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid

C19H16F3N5O4 — CID 86679319

IUPAC6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Nc2cc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)nc1
InChIInChI=1S/C19H16F3N5O4/c20-19(21,22)10-31-18-26-15(23-8-11-1-4-13(28)5-2-11)7-16(27-18)25-14-6-3-12(9-24-14)17(29)30/h1-7,9,28H,8,10H2,(H,29,30)(H2,23,24,25,26,27)
InChIKeyLRZUSNXNFDZGAO-UHFFFAOYSA-N
MW435.36 g/mol
LogP3.57
Rot. Bonds8

About 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid

6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid (PubChem CID 86679319) has the molecular formula C19H16F3N5O4 and a molecular weight of 435.36 g/mol. Its IUPAC name is 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid
PubChem CID86679319
Molecular FormulaC19H16F3N5O4
Molecular Weight435.36 g/mol
Exact Mass435.12
IUPAC Name6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Nc2cc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)nc1
InChIInChI=1S/C19H16F3N5O4/c20-19(21,22)10-31-18-26-15(23-8-11-1-4-13(28)5-2-11)7-16(27-18)25-14-6-3-12(9-24-14)17(29)30/h1-7,9,28H,8,10H2,(H,29,30)(H2,23,24,25,26,27)
InChIKeyLRZUSNXNFDZGAO-UHFFFAOYSA-N
XLogP3.57
TPSA129.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid (CID 86679319) is 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid is O=C(O)c1ccc(Nc2cc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)nc1.
What is the InChIKey of 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is LRZUSNXNFDZGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O4/c20-19(21,22)10-31-18-26-15(23-8-11-1-4-13(28)5-2-11)7-16(27-18)25-14-6-3-12(9-24-14)17(29)30/h1-7,9,28H,8,10H2,(H,29,30)(H2,23,24,25,26,27).
What are the key properties of 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 435.36 g/mol, XLogP of 3.57, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[(4-hydroxyphenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 86679319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).