[5-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2-bicyclo[2.2.1]heptanyl] acetate

C24H32FN3O3 — CID 157298672

IUPAC[5-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)OC1CC2CC1CC2Cc1ccc(F)c([C@@]2(C)N=C(N)N(C)C(=O)C2(C)C)c1
InChIInChI=1S/C24H32FN3O3/c1-13(29)31-20-12-16-11-17(20)10-15(16)8-14-6-7-19(25)18(9-14)24(4)23(2,3)21(30)28(5)22(26)27-24/h6-7,9,15-17,20H,8,10-12H2,1-5H3,(H2,26,27)/t15?,16?,17?,20?,24-/m1/s1
InChIKeyBBQFZLNEHBWETO-LXQMNDPXSA-N
MW429.54 g/mol
LogP3.37
Rot. Bonds4

About [5-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2-bicyclo[2.2.1]heptanyl] acetate

[5-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2-bicyclo[2.2.1]heptanyl] acetate (PubChem CID 157298672) has the molecular formula C24H32FN3O3 and a molecular weight of 429.54 g/mol. Its IUPAC name is [5-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2-bicyclo[2.2.1]heptanyl] acetate.

Molecular Properties

Compound Name[5-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2-bicyclo[2.2.1]heptanyl] acetate
PubChem CID157298672
Molecular FormulaC24H32FN3O3
Molecular Weight429.54 g/mol
Exact Mass429.24
IUPAC Name[5-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2-bicyclo[2.2.1]heptanyl] acetate
SMILESCC(=O)OC1CC2CC1CC2Cc1ccc(F)c([C@@]2(C)N=C(N)N(C)C(=O)C2(C)C)c1
InChIInChI=1S/C24H32FN3O3/c1-13(29)31-20-12-16-11-17(20)10-15(16)8-14-6-7-19(25)18(9-14)24(4)23(2,3)21(30)28(5)22(26)27-24/h6-7,9,15-17,20H,8,10-12H2,1-5H3,(H2,26,27)/t15?,16?,17?,20?,24-/m1/s1
InChIKeyBBQFZLNEHBWETO-LXQMNDPXSA-N
XLogP3.37
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [5-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2-bicyclo[2.2.1]heptanyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2-bicyclo[2.2.1]heptanyl] acetate?
The IUPAC name of [5-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2-bicyclo[2.2.1]heptanyl] acetate (CID 157298672) is [5-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2-bicyclo[2.2.1]heptanyl] acetate.
What is the SMILES notation for [5-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2-bicyclo[2.2.1]heptanyl] acetate?
The canonical SMILES for [5-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2-bicyclo[2.2.1]heptanyl] acetate is CC(=O)OC1CC2CC1CC2Cc1ccc(F)c([C@@]2(C)N=C(N)N(C)C(=O)C2(C)C)c1.
What is the InChIKey of [5-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2-bicyclo[2.2.1]heptanyl] acetate?
The InChIKey is BBQFZLNEHBWETO-LXQMNDPXSA-N. The full InChI is InChI=1S/C24H32FN3O3/c1-13(29)31-20-12-16-11-17(20)10-15(16)8-14-6-7-19(25)18(9-14)24(4)23(2,3)21(30)28(5)22(26)27-24/h6-7,9,15-17,20H,8,10-12H2,1-5H3,(H2,26,27)/t15?,16?,17?,20?,24-/m1/s1.
What are the key properties of [5-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2-bicyclo[2.2.1]heptanyl] acetate?
[5-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2-bicyclo[2.2.1]heptanyl] acetate has a molecular weight of 429.54 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-[(4S)-2-amino-1,4,5,5-tetramethyl-6-oxopyrimidin-4-yl]-4-fluorophenyl]methyl]-2-bicyclo[2.2.1]heptanyl] acetate is sourced from PubChem (CID 157298672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).