N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-fluoropyrimidine-2-carboxamide

C12H14ClFN4O — CID 22243283

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-fluoropyrimidine-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ncc(Cl)c(F)n1
InChIInChI=1S/C12H14ClFN4O/c13-8-5-15-11(17-10(8)14)12(19)16-9-6-18-3-1-7(9)2-4-18/h5,7,9H,1-4,6H2,(H,16,19)
InChIKeyWVLVLGVDKFMABM-UHFFFAOYSA-N
MW284.72 g/mol
LogP1.09
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-fluoropyrimidine-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-fluoropyrimidine-2-carboxamide (PubChem CID 22243283) has the molecular formula C12H14ClFN4O and a molecular weight of 284.72 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-fluoropyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-fluoropyrimidine-2-carboxamide
PubChem CID22243283
Molecular FormulaC12H14ClFN4O
Molecular Weight284.72 g/mol
Exact Mass284.08
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-fluoropyrimidine-2-carboxamide
SMILESO=C(NC1CN2CCC1CC2)c1ncc(Cl)c(F)n1
InChIInChI=1S/C12H14ClFN4O/c13-8-5-15-11(17-10(8)14)12(19)16-9-6-18-3-1-7(9)2-4-18/h5,7,9H,1-4,6H2,(H,16,19)
InChIKeyWVLVLGVDKFMABM-UHFFFAOYSA-N
XLogP1.09
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-6-fluoropyridine-2-carboxamide
CID 22243337
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-5-methoxypyrimidine-2-carboxamide
CID 87940203
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-fluoropyridine-2-carboxamide
CID 22243459
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-6-(methylamino)pyridine-3-carboxamide
CID 62167795
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-(4-chlorophenyl)-1,3-thiazole-2-carboxamide
CID 70025854
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-chloro-5-methylthiophene-2-carboxamide
CID 18181690
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloropyridazine-3-carboxamide
CID 60858694
N-(1-azabicyclo[2.2.2]octan-3-yl)-2,4-dichlorobenzamide
CID 3523885
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 22243249
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(6-fluoro-3-pyridinyl)-1H-pyrrole-2-carboxamide
CID 18180464
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloronaphthalene-1-carboxamide
CID 3996470
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-bromopyridine-3-carboxamide
CID 66464440

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-fluoropyrimidine-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-fluoropyrimidine-2-carboxamide (CID 22243283) is N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-fluoropyrimidine-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-fluoropyrimidine-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-fluoropyrimidine-2-carboxamide is O=C(NC1CN2CCC1CC2)c1ncc(Cl)c(F)n1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-fluoropyrimidine-2-carboxamide?
The InChIKey is WVLVLGVDKFMABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4O/c13-8-5-15-11(17-10(8)14)12(19)16-9-6-18-3-1-7(9)2-4-18/h5,7,9H,1-4,6H2,(H,16,19).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-fluoropyrimidine-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-fluoropyrimidine-2-carboxamide has a molecular weight of 284.72 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-fluoropyrimidine-2-carboxamide is sourced from PubChem (CID 22243283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).