N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(1,1-difluoroethyl)pyrimidin-2-amine

C18H20F2N4 — CID 166331256

IUPACN-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(1,1-difluoroethyl)pyrimidin-2-amine
SMILESCC(F)(F)c1ccnc(Nc2ccc(N3CC4CCC3C4)cc2)n1
InChIInChI=1S/C18H20F2N4/c1-18(19,20)16-8-9-21-17(23-16)22-13-3-6-14(7-4-13)24-11-12-2-5-15(24)10-12/h3-4,6-9,12,15H,2,5,10-11H2,1H3,(H,21,22,23)
InChIKeyGRMAQUSUHDSBMA-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.32
Rot. Bonds4

About N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(1,1-difluoroethyl)pyrimidin-2-amine

N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(1,1-difluoroethyl)pyrimidin-2-amine (PubChem CID 166331256) has the molecular formula C18H20F2N4 and a molecular weight of 330.38 g/mol. Its IUPAC name is N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(1,1-difluoroethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(1,1-difluoroethyl)pyrimidin-2-amine
PubChem CID166331256
Molecular FormulaC18H20F2N4
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC NameN-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(1,1-difluoroethyl)pyrimidin-2-amine
SMILESCC(F)(F)c1ccnc(Nc2ccc(N3CC4CCC3C4)cc2)n1
InChIInChI=1S/C18H20F2N4/c1-18(19,20)16-8-9-21-17(23-16)22-13-3-6-14(7-4-13)24-11-12-2-5-15(24)10-12/h3-4,6-9,12,15H,2,5,10-11H2,1H3,(H,21,22,23)
InChIKeyGRMAQUSUHDSBMA-UHFFFAOYSA-N
XLogP4.32
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(1,1-difluoroethyl)pyrimidin-2-amine with MolForge

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Related Compounds

N-[4-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 166358351
(1R,4S)-2-(4-pyrimidin-2-ylphenyl)-2-azabicyclo[2.2.1]heptane
CID 70792646
4-(1,1-difluoroethyl)-N-methylpyrimidin-2-amine
CID 178103545
6-[4-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]anilino]-3-methyl-1,3-benzoxazol-2-one
CID 167300489
1-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-N-methylethanamine
CID 54980919
[2-(2-azabicyclo[2.2.1]heptan-2-yl)-6-(trifluoromethyl)-3-pyridinyl]methanamine
CID 79869055
N-[[4-(2-azabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]methyl]propan-2-amine
CID 62294664
4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-5-fluoropyrimidin-2-amine
CID 80804390
(1S,4R)-2-[5-(trifluoromethyl)pyrazin-2-yl]-2-azabicyclo[2.2.1]heptane
CID 144513339
2-(4-nitrophenyl)-2-azabicyclo[2.2.1]heptane
CID 123155106
5-[[4-(1,1-difluoroethyl)pyrimidin-2-yl]amino]-1H-indazole-3-carboxamide
CID 167914687
2-[4-(bromomethyl)-3-(trifluoromethyl)phenyl]-2-azabicyclo[2.2.1]heptane
CID 107081640

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(1,1-difluoroethyl)pyrimidin-2-amine?
The IUPAC name of N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(1,1-difluoroethyl)pyrimidin-2-amine (CID 166331256) is N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(1,1-difluoroethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(1,1-difluoroethyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(1,1-difluoroethyl)pyrimidin-2-amine is CC(F)(F)c1ccnc(Nc2ccc(N3CC4CCC3C4)cc2)n1.
What is the InChIKey of N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(1,1-difluoroethyl)pyrimidin-2-amine?
The InChIKey is GRMAQUSUHDSBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4/c1-18(19,20)16-8-9-21-17(23-16)22-13-3-6-14(7-4-13)24-11-12-2-5-15(24)10-12/h3-4,6-9,12,15H,2,5,10-11H2,1H3,(H,21,22,23).
What are the key properties of N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(1,1-difluoroethyl)pyrimidin-2-amine?
N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(1,1-difluoroethyl)pyrimidin-2-amine has a molecular weight of 330.38 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-azabicyclo[2.2.1]heptan-2-yl)phenyl]-4-(1,1-difluoroethyl)pyrimidin-2-amine is sourced from PubChem (CID 166331256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).