6-amino-1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pyrimidine-2,4-dione

C13H19N3O2 — CID 98243165

IUPAC6-amino-1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pyrimidine-2,4-dione
SMILESC[C@@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(N)cc(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O2/c1-7(10-5-8-2-3-9(10)4-8)16-11(14)6-12(17)15-13(16)18/h6-10H,2-5,14H2,1H3,(H,15,17,18)/t7-,8-,9-,10-/m0/s1
InChIKeyJJEKKKYYPQLWSC-XKNYDFJKSA-N
MW249.31 g/mol
LogP1.12
Rot. Bonds2

About 6-amino-1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pyrimidine-2,4-dione

6-amino-1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pyrimidine-2,4-dione (PubChem CID 98243165) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 6-amino-1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pyrimidine-2,4-dione
PubChem CID98243165
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name6-amino-1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pyrimidine-2,4-dione
SMILESC[C@@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(N)cc(=O)[nH]c1=O
InChIInChI=1S/C13H19N3O2/c1-7(10-5-8-2-3-9(10)4-8)16-11(14)6-12(17)15-13(16)18/h6-10H,2-5,14H2,1H3,(H,15,17,18)/t7-,8-,9-,10-/m0/s1
InChIKeyJJEKKKYYPQLWSC-XKNYDFJKSA-N
XLogP1.12
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-amino-1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pyrimidine-2,4-dione with MolForge

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Related Compounds

3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-chloro-5-fluoro-1H-pyrimidine-2,4-dione
CID 113404410
1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2,5-dimethylpyrrole
CID 98294882
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 79874205
3-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 98700577
6-amino-1-(4-methylpentan-2-yl)pyrimidine-2,4-dione
CID 43372265
1-[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]imidazolidine-2,4,5-trione
CID 98186157
1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]imidazolidine-2,4,5-trione
CID 98186158
3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-4-methyl-1H-imidazole-2-thione
CID 81339497
3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazolidin-4-one
CID 83239179
1-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]imidazol-2-amine
CID 106557738
3-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5-methylimidazolidin-4-one
CID 83237826
7-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 43337023

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pyrimidine-2,4-dione (CID 98243165) is 6-amino-1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pyrimidine-2,4-dione is C[C@@H]([C@@H]1C[C@H]2CC[C@H]1C2)n1c(N)cc(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pyrimidine-2,4-dione?
The InChIKey is JJEKKKYYPQLWSC-XKNYDFJKSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-7(10-5-8-2-3-9(10)4-8)16-11(14)6-12(17)15-13(16)18/h6-10H,2-5,14H2,1H3,(H,15,17,18)/t7-,8-,9-,10-/m0/s1.
What are the key properties of 6-amino-1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pyrimidine-2,4-dione?
6-amino-1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pyrimidine-2,4-dione has a molecular weight of 249.31 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 98243165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).