4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-5-fluoropyrimidin-2-amine

C12H17FN4 — CID 80804390

IUPAC4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-5-fluoropyrimidin-2-amine
SMILESCCNc1ncc(F)c(N2CC3CCC2C3)n1
InChIInChI=1S/C12H17FN4/c1-2-14-12-15-6-10(13)11(16-12)17-7-8-3-4-9(17)5-8/h6,8-9H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyOQDWEKDKLNLUAM-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.04
Rot. Bonds3

About 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-5-fluoropyrimidin-2-amine

4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-5-fluoropyrimidin-2-amine (PubChem CID 80804390) has the molecular formula C12H17FN4 and a molecular weight of 236.29 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-5-fluoropyrimidin-2-amine
PubChem CID80804390
Molecular FormulaC12H17FN4
Molecular Weight236.29 g/mol
Exact Mass236.14
IUPAC Name4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-5-fluoropyrimidin-2-amine
SMILESCCNc1ncc(F)c(N2CC3CCC2C3)n1
InChIInChI=1S/C12H17FN4/c1-2-14-12-15-6-10(13)11(16-12)17-7-8-3-4-9(17)5-8/h6,8-9H,2-5,7H2,1H3,(H,14,15,16)
InChIKeyOQDWEKDKLNLUAM-UHFFFAOYSA-N
XLogP2.04
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-5-fluoro-4-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)pyrimidin-2-amine
CID 80837896
1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperidin-3-ol
CID 80780024
5-[(dimethylamino)methyl]-1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]pyrrolidin-3-ol
CID 80855954
[1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]azepan-2-yl]methanol
CID 116640745
4-(3-ethoxypiperidin-1-yl)-N-ethyl-5-fluoropyrimidin-2-amine
CID 80806454
4-[4-(cyclopropylmethyl)piperazin-1-yl]-N-ethyl-5-fluoropyrimidin-2-amine
CID 80799247
1-[2-(ethylamino)-5-fluoropyrimidin-4-yl]piperidine-4-carboxamide
CID 80754583
6-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 106771326
4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80786268
4-(2,3-dimethylpiperidin-1-yl)-5-fluoro-N-propylpyrimidin-2-amine
CID 80822054
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-ethyl-5-fluoropyrimidin-2-amine
CID 80812706
5-fluoro-4-(2-methylazepan-1-yl)-N-propylpyrimidin-2-amine
CID 80836408

Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-5-fluoropyrimidin-2-amine (CID 80804390) is 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-5-fluoropyrimidin-2-amine is CCNc1ncc(F)c(N2CC3CCC2C3)n1.
What is the InChIKey of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-5-fluoropyrimidin-2-amine?
The InChIKey is OQDWEKDKLNLUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4/c1-2-14-12-15-6-10(13)11(16-12)17-7-8-3-4-9(17)5-8/h6,8-9H,2-5,7H2,1H3,(H,14,15,16).
What are the key properties of 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-5-fluoropyrimidin-2-amine?
4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-5-fluoropyrimidin-2-amine has a molecular weight of 236.29 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[2.2.1]heptan-2-yl)-N-ethyl-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 80804390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).