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

C19H18ClF2N3O2 — CID 134263811

IUPAC3-[[2-chloro-6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(F)c(F)c2)nc(Cl)n1
InChIInChI=1S/C19H18ClF2N3O2/c20-19-23-14(11-5-6-12(21)13(22)7-11)8-15(25-19)24-17-10-3-1-9(2-4-10)16(17)18(26)27/h5-10,16-17H,1-4H2,(H,26,27)(H,23,24,25)
InChIKeyUOKAEYLILWPMFQ-UHFFFAOYSA-N
MW393.82 g/mol
LogP4.38
Rot. Bonds4

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

3-[[2-chloro-6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 134263811) has the molecular formula C19H18ClF2N3O2 and a molecular weight of 393.82 g/mol. Its IUPAC name is 3-[[2-chloro-6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-chloro-6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID134263811
Molecular FormulaC19H18ClF2N3O2
Molecular Weight393.82 g/mol
Exact Mass393.11
IUPAC Name3-[[2-chloro-6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(F)c(F)c2)nc(Cl)n1
InChIInChI=1S/C19H18ClF2N3O2/c20-19-23-14(11-5-6-12(21)13(22)7-11)8-15(25-19)24-17-10-3-1-9(2-4-10)16(17)18(26)27/h5-10,16-17H,1-4H2,(H,26,27)(H,23,24,25)
InChIKeyUOKAEYLILWPMFQ-UHFFFAOYSA-N
XLogP4.38
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[2-chloro-6-(3,4-difluorophenyl)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
(2S,3S)-3-[[5-fluoro-2-(5-fluoro-1H-indol-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155280053
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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-chloro-6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 134263811) is 3-[[2-chloro-6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-chloro-6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-chloro-6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1cc(-c2ccc(F)c(F)c2)nc(Cl)n1.
What is the InChIKey of 3-[[2-chloro-6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is UOKAEYLILWPMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF2N3O2/c20-19-23-14(11-5-6-12(21)13(22)7-11)8-15(25-19)24-17-10-3-1-9(2-4-10)16(17)18(26)27/h5-10,16-17H,1-4H2,(H,26,27)(H,23,24,25).
What are the key properties of 3-[[2-chloro-6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-chloro-6-(3,4-difluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 393.82 g/mol, XLogP of 4.38, 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-(3,4-difluorophenyl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 134263811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).