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

C13H15ClFN3O — CID 88537666

IUPAC3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbaldehyde
SMILESO=CC1C2CCC(CC2)C1Nc1nc(Cl)ncc1F
InChIInChI=1S/C13H15ClFN3O/c14-13-16-5-10(15)12(18-13)17-11-8-3-1-7(2-4-8)9(11)6-19/h5-9,11H,1-4H2,(H,16,17,18)
InChIKeySOAFKJACTCXDHG-UHFFFAOYSA-N
MW283.73 g/mol
LogP2.68
Rot. Bonds3

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

3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbaldehyde (PubChem CID 88537666) has the molecular formula C13H15ClFN3O and a molecular weight of 283.73 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbaldehyde.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbaldehyde
PubChem CID88537666
Molecular FormulaC13H15ClFN3O
Molecular Weight283.73 g/mol
Exact Mass283.09
IUPAC Name3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbaldehyde
SMILESO=CC1C2CCC(CC2)C1Nc1nc(Cl)ncc1F
InChIInChI=1S/C13H15ClFN3O/c14-13-16-5-10(15)12(18-13)17-11-8-3-1-7(2-4-8)9(11)6-19/h5-9,11H,1-4H2,(H,16,17,18)
InChIKeySOAFKJACTCXDHG-UHFFFAOYSA-N
XLogP2.68
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.73
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bicyclo[2.2.2]aoctane-a2-acarboxylic acid, 3-a[(2-achloro-a5-afluoro-a4-apyrimidinyl)aamino]a-a, (2S,a3S)a-
CID 118085232
Bicyclo[2.2.2]aoctane-a2-acarboxylic acid, 3-a[(2-achloro-a5-afluoro-a4-apyrimidinyl)aamino]a-a, ethyl ester, (2S,a3S)a-
CID 118085242
methyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 134361425
(1S,2S,3R,4R,5R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 58531845
(1S,2S,3R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 58531992
5-(Aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 76814861
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 76814973
(1R,2S,3R,4R,5R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 86659784
(1R,2S,3R,4R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 86762613
Methyl 3-((2-chloro-5-fluoropyrimidin-4-yl)amino)bicyclo[2.2.2]octane-2-carboxylate
CID 88544927
(1R,2S,3R,4S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 89086666
(2S,3R)-5-(aminomethyl)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 89086718

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbaldehyde?
The IUPAC name of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbaldehyde (CID 88537666) is 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbaldehyde.
What is the SMILES notation for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbaldehyde?
The canonical SMILES for 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbaldehyde is O=CC1C2CCC(CC2)C1Nc1nc(Cl)ncc1F.
What is the InChIKey of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbaldehyde?
The InChIKey is SOAFKJACTCXDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFN3O/c14-13-16-5-10(15)12(18-13)17-11-8-3-1-7(2-4-8)9(11)6-19/h5-9,11H,1-4H2,(H,16,17,18).
What are the key properties of 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbaldehyde?
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carbaldehyde has a molecular weight of 283.73 g/mol, XLogP of 2.68, 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-carbaldehyde is sourced from PubChem (CID 88537666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).