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

C19H15ClF3N5O3 — CID 90389579

IUPAC6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1
InChIInChI=1S/C19H15ClF3N5O3/c20-13-4-1-11(2-5-13)8-24-15-7-16(28-18(27-15)31-10-19(21,22)23)26-14-6-3-12(9-25-14)17(29)30/h1-7,9H,8,10H2,(H,29,30)(H2,24,25,26,27,28)
InChIKeyHOQMGZZNULAHFT-UHFFFAOYSA-N
MW453.81 g/mol
LogP4.52
Rot. Bonds8

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

6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid (PubChem CID 90389579) has the molecular formula C19H15ClF3N5O3 and a molecular weight of 453.81 g/mol. Its IUPAC name is 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid
PubChem CID90389579
Molecular FormulaC19H15ClF3N5O3
Molecular Weight453.81 g/mol
Exact Mass453.08
IUPAC Name6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1
InChIInChI=1S/C19H15ClF3N5O3/c20-13-4-1-11(2-5-13)8-24-15-7-16(28-18(27-15)31-10-19(21,22)23)26-14-6-3-12(9-25-14)17(29)30/h1-7,9H,8,10H2,(H,29,30)(H2,24,25,26,27,28)
InChIKeyHOQMGZZNULAHFT-UHFFFAOYSA-N
XLogP4.52
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.81
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid (CID 90389579) is 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid is O=C(O)c1ccc(Nc2cc(NCc3ccc(Cl)cc3)nc(OCC(F)(F)F)n2)nc1.
What is the InChIKey of 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is HOQMGZZNULAHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N5O3/c20-13-4-1-11(2-5-13)8-24-15-7-16(28-18(27-15)31-10-19(21,22)23)26-14-6-3-12(9-25-14)17(29)30/h1-7,9H,8,10H2,(H,29,30)(H2,24,25,26,27,28).
What are the key properties of 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid?
6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 453.81 g/mol, XLogP of 4.52, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-[(4-chlorophenyl)methylamino]-2-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 90389579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).