2-[4-[[[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid

C21H16F5N3O2 — CID 19009711

IUPAC2-[4-[[[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid
SMILESCc1nc(NCc2ccc(-c3ccccc3C(=O)O)cc2)cc(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C21H16F5N3O2/c1-12-28-17(20(22,23)21(24,25)26)10-18(29-12)27-11-13-6-8-14(9-7-13)15-4-2-3-5-16(15)19(30)31/h2-10H,11H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyVKWXQGZMTHBHIY-UHFFFAOYSA-N
MW437.37 g/mol
LogP5.42
Rot. Bonds6

About 2-[4-[[[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid

2-[4-[[[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid (PubChem CID 19009711) has the molecular formula C21H16F5N3O2 and a molecular weight of 437.37 g/mol. Its IUPAC name is 2-[4-[[[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid
PubChem CID19009711
Molecular FormulaC21H16F5N3O2
Molecular Weight437.37 g/mol
Exact Mass437.12
IUPAC Name2-[4-[[[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid
SMILESCc1nc(NCc2ccc(-c3ccccc3C(=O)O)cc2)cc(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C21H16F5N3O2/c1-12-28-17(20(22,23)21(24,25)26)10-18(29-12)27-11-13-6-8-14(9-7-13)15-4-2-3-5-16(15)19(30)31/h2-10H,11H2,1H3,(H,30,31)(H,27,28,29)
InChIKeyVKWXQGZMTHBHIY-UHFFFAOYSA-N
XLogP5.42
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.37
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid (CID 19009711) is 2-[4-[[[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid is Cc1nc(NCc2ccc(-c3ccccc3C(=O)O)cc2)cc(C(F)(F)C(F)(F)F)n1.
What is the InChIKey of 2-[4-[[[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid?
The InChIKey is VKWXQGZMTHBHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N3O2/c1-12-28-17(20(22,23)21(24,25)26)10-18(29-12)27-11-13-6-8-14(9-7-13)15-4-2-3-5-16(15)19(30)31/h2-10H,11H2,1H3,(H,30,31)(H,27,28,29).
What are the key properties of 2-[4-[[[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid?
2-[4-[[[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid has a molecular weight of 437.37 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-methyl-6-(1,1,2,2,2-pentafluoroethyl)pyrimidin-4-yl]amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19009711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).