3-[[2-chloro-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C20H19ClF3N3O2 — CID 134263801

IUPAC3-[[2-chloro-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccccc2C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C20H19ClF3N3O2/c21-19-25-14(12-3-1-2-4-13(12)20(22,23)24)9-15(27-19)26-17-11-7-5-10(6-8-11)16(17)18(28)29/h1-4,9-11,16-17H,5-8H2,(H,28,29)(H,25,26,27)
InChIKeyZGRCZYYORWVBPE-UHFFFAOYSA-N
MW425.84 g/mol
LogP5.12
Rot. Bonds4

About 3-[[2-chloro-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-chloro-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134263801) has the molecular formula C20H19ClF3N3O2 and a molecular weight of 425.84 g/mol. Its IUPAC name is 3-[[2-chloro-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-chloro-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID134263801
Molecular FormulaC20H19ClF3N3O2
Molecular Weight425.84 g/mol
Exact Mass425.11
IUPAC Name3-[[2-chloro-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccccc2C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C20H19ClF3N3O2/c21-19-25-14(12-3-1-2-4-13(12)20(22,23)24)9-15(27-19)26-17-11-7-5-10(6-8-11)16(17)18(28)29/h1-4,9-11,16-17H,5-8H2,(H,28,29)(H,25,26,27)
InChIKeyZGRCZYYORWVBPE-UHFFFAOYSA-N
XLogP5.12
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.84
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-chloro-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

(S)-2-amino-3-(4-(2-amino-6-((R)-1-(naphthalen-2-yl)ethylamino)pyrimidin-4-yl)phenyl)propanoic acid
CID 23634331
2-{3-[6-(2,2-Difluoro-2-phenyl-ethylamino)-2-methoxy-pyrimidin-4-yl]-phenyl}-2-methyl-propionic acid
CID 53321679
4-[[(4,6-Diphenylpyrimidin-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 118724386
4-[[[4-(2-Methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724387
4-[[[4-(2-Fluorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724388
4-[[[4-(3-Methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724391
4-[[[4-(3-Fluorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724392
4-[[[4-(3-Azidophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724397
4-[[[4-(4-Methylphenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724762
4-[[[4-(4-Fluorophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724763
4-[[[4-(4-Aminophenyl)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724768
4-[[[4-(Benzylamino)-6-phenylpyrimidin-2-yl]amino]methyl]cyclohexane-1-carboxylic acid
CID 118724775

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-chloro-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134263801) is 3-[[2-chloro-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-chloro-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-chloro-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccccc2C(F)(F)F)nc(Cl)n1.
What is the InChIKey of 3-[[2-chloro-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is ZGRCZYYORWVBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O2/c21-19-25-14(12-3-1-2-4-13(12)20(22,23)24)9-15(27-19)26-17-11-7-5-10(6-8-11)16(17)18(28)29/h1-4,9-11,16-17H,5-8H2,(H,28,29)(H,25,26,27).
What are the key properties of 3-[[2-chloro-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-chloro-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 425.84 g/mol, XLogP of 5.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-6-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134263801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).