[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbonyl]oxidanium

C13H16ClFN3O2+ — CID 149391452

IUPAC[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbonyl]oxidanium
SMILESO=C([OH2+])C1C2CCC(CC2)C1Nc1nc(Cl)ncc1F
InChIInChI=1S/C13H15ClFN3O2/c14-13-16-5-8(15)11(18-13)17-10-7-3-1-6(2-4-7)9(10)12(19)20/h5-7,9-10H,1-4H2,(H,19,20)(H,16,17,18)/p+1
InChIKeyYNPOJCDFHNIIJK-UHFFFAOYSA-O
MW300.74 g/mol
LogP1.74
Rot. Bonds3

About [3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbonyl]oxidanium

[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbonyl]oxidanium (PubChem CID 149391452) has the molecular formula C13H16ClFN3O2+ and a molecular weight of 300.74 g/mol. Its IUPAC name is [3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbonyl]oxidanium.

Molecular Properties

Compound Name[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbonyl]oxidanium
PubChem CID149391452
Molecular FormulaC13H16ClFN3O2+
Molecular Weight300.74 g/mol
Exact Mass300.09
IUPAC Name[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbonyl]oxidanium
SMILESO=C([OH2+])C1C2CCC(CC2)C1Nc1nc(Cl)ncc1F
InChIInChI=1S/C13H15ClFN3O2/c14-13-16-5-8(15)11(18-13)17-10-7-3-1-6(2-4-7)9(10)12(19)20/h5-7,9-10H,1-4H2,(H,19,20)(H,16,17,18)/p+1
InChIKeyYNPOJCDFHNIIJK-UHFFFAOYSA-O
XLogP1.74
TPSA77.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.74
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbonyl]oxidanium with MolForge

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Launch Full Analysis

Related Compounds

methyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 134361425
N4-(4-carboxycyclohexyl)-2-chloro-5-fluoro-4-pyrimidineamine
CID 22061179
(1S,2R)-2-(2-chloro-5-fluoro-pyrimidin-4-ylamino)cyclopentanecarboxylic acid
CID 57602700
(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid
CID 57602704
(1R,3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)cyclohexanecarboxylic acid
CID 86667448
Methyl 6-((2-chloro-5-fluoropyrimidin-4-yl)amino)spiro[4.5]decane-7-carboxylate
CID 86707195
Racemic ethyl 3-(2-chloro-5-fluoropyrimidin-4-ylamino)-3-(1-methylcyclohexyl)propanoate
CID 86714789
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 87339029
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylic acid
CID 87339125
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbaldehyde
CID 88537666
7-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylic acid
CID 88537676
Methyl 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylate
CID 88544914

Frequently Asked Questions

What is the IUPAC name of [3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbonyl]oxidanium?
The IUPAC name of [3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbonyl]oxidanium (CID 149391452) is [3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbonyl]oxidanium.
What is the SMILES notation for [3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbonyl]oxidanium?
The canonical SMILES for [3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbonyl]oxidanium is O=C([OH2+])C1C2CCC(CC2)C1Nc1nc(Cl)ncc1F.
What is the InChIKey of [3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbonyl]oxidanium?
The InChIKey is YNPOJCDFHNIIJK-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15ClFN3O2/c14-13-16-5-8(15)11(18-13)17-10-7-3-1-6(2-4-7)9(10)12(19)20/h5-7,9-10H,1-4H2,(H,19,20)(H,16,17,18)/p+1.
What are the key properties of [3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbonyl]oxidanium?
[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbonyl]oxidanium has a molecular weight of 300.74 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbonyl]oxidanium is sourced from PubChem (CID 149391452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).