N-(2-azabicyclo[2.2.1]heptan-6-yl)-5-chloro-4-(trifluoromethyl)pyrimidine-2-carboxamide

C12H12ClF3N4O — CID 22243405

IUPACN-(2-azabicyclo[2.2.1]heptan-6-yl)-5-chloro-4-(trifluoromethyl)pyrimidine-2-carboxamide
SMILESO=C(NC1CC2CNC1C2)c1ncc(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C12H12ClF3N4O/c13-6-4-18-10(20-9(6)12(14,15)16)11(21)19-8-2-5-1-7(8)17-3-5/h4-5,7-8,17H,1-3H2,(H,19,21)
InChIKeyFAXUMOUKWOKSFP-UHFFFAOYSA-N
MW320.70 g/mol
LogP1.63
Rot. Bonds2

About N-(2-azabicyclo[2.2.1]heptan-6-yl)-5-chloro-4-(trifluoromethyl)pyrimidine-2-carboxamide

N-(2-azabicyclo[2.2.1]heptan-6-yl)-5-chloro-4-(trifluoromethyl)pyrimidine-2-carboxamide (PubChem CID 22243405) has the molecular formula C12H12ClF3N4O and a molecular weight of 320.70 g/mol. Its IUPAC name is N-(2-azabicyclo[2.2.1]heptan-6-yl)-5-chloro-4-(trifluoromethyl)pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-(2-azabicyclo[2.2.1]heptan-6-yl)-5-chloro-4-(trifluoromethyl)pyrimidine-2-carboxamide
PubChem CID22243405
Molecular FormulaC12H12ClF3N4O
Molecular Weight320.70 g/mol
Exact Mass320.07
IUPAC NameN-(2-azabicyclo[2.2.1]heptan-6-yl)-5-chloro-4-(trifluoromethyl)pyrimidine-2-carboxamide
SMILESO=C(NC1CC2CNC1C2)c1ncc(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C12H12ClF3N4O/c13-6-4-18-10(20-9(6)12(14,15)16)11(21)19-8-2-5-1-7(8)17-3-5/h4-5,7-8,17H,1-3H2,(H,19,21)
InChIKeyFAXUMOUKWOKSFP-UHFFFAOYSA-N
XLogP1.63
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.70
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-azabicyclo[2.2.1]heptan-6-yl)-5-chloro-4-(trifluoromethyl)pyrimidine-2-carboxamide?
The IUPAC name of N-(2-azabicyclo[2.2.1]heptan-6-yl)-5-chloro-4-(trifluoromethyl)pyrimidine-2-carboxamide (CID 22243405) is N-(2-azabicyclo[2.2.1]heptan-6-yl)-5-chloro-4-(trifluoromethyl)pyrimidine-2-carboxamide.
What is the SMILES notation for N-(2-azabicyclo[2.2.1]heptan-6-yl)-5-chloro-4-(trifluoromethyl)pyrimidine-2-carboxamide?
The canonical SMILES for N-(2-azabicyclo[2.2.1]heptan-6-yl)-5-chloro-4-(trifluoromethyl)pyrimidine-2-carboxamide is O=C(NC1CC2CNC1C2)c1ncc(Cl)c(C(F)(F)F)n1.
What is the InChIKey of N-(2-azabicyclo[2.2.1]heptan-6-yl)-5-chloro-4-(trifluoromethyl)pyrimidine-2-carboxamide?
The InChIKey is FAXUMOUKWOKSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N4O/c13-6-4-18-10(20-9(6)12(14,15)16)11(21)19-8-2-5-1-7(8)17-3-5/h4-5,7-8,17H,1-3H2,(H,19,21).
What are the key properties of N-(2-azabicyclo[2.2.1]heptan-6-yl)-5-chloro-4-(trifluoromethyl)pyrimidine-2-carboxamide?
N-(2-azabicyclo[2.2.1]heptan-6-yl)-5-chloro-4-(trifluoromethyl)pyrimidine-2-carboxamide has a molecular weight of 320.70 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azabicyclo[2.2.1]heptan-6-yl)-5-chloro-4-(trifluoromethyl)pyrimidine-2-carboxamide is sourced from PubChem (CID 22243405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).