2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidin-4-one

C24H24FN5O2 — CID 25225345

IUPAC2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidin-4-one
SMILESCOc1cc(Cc2cnc(N)n([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H24FN5O2/c1-15-13-29(14-28-15)21-9-4-17(11-22(21)32-3)10-19-12-27-24(26)30(23(19)31)16(2)18-5-7-20(25)8-6-18/h4-9,11-14,16H,10H2,1-3H3,(H2,26,27)/t16-/m0/s1
InChIKeyABWOMWXVKUSNFU-INIZCTEOSA-N
MW433.49 g/mol
LogP3.67
Rot. Bonds6

About 2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidin-4-one

2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidin-4-one (PubChem CID 25225345) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidin-4-one
PubChem CID25225345
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC Name2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidin-4-one
SMILESCOc1cc(Cc2cnc(N)n([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1
InChIInChI=1S/C24H24FN5O2/c1-15-13-29(14-28-15)21-9-4-17(11-22(21)32-3)10-19-12-27-24(26)30(23(19)31)16(2)18-5-7-20(25)8-6-18/h4-9,11-14,16H,10H2,1-3H3,(H2,26,27)/t16-/m0/s1
InChIKeyABWOMWXVKUSNFU-INIZCTEOSA-N
XLogP3.67
TPSA87.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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(6Z)-1-ethyl-3-(4-fluorophenyl)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-2,3-dihydroimidazo[1,2-a]imidazol-5-one
CID 25186150

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidin-4-one (CID 25225345) is 2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidin-4-one is COc1cc(Cc2cnc(N)n([C@@H](C)c3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1.
What is the InChIKey of 2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidin-4-one?
The InChIKey is ABWOMWXVKUSNFU-INIZCTEOSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-15-13-29(14-28-15)21-9-4-17(11-22(21)32-3)10-19-12-27-24(26)30(23(19)31)16(2)18-5-7-20(25)8-6-18/h4-9,11-14,16H,10H2,1-3H3,(H2,26,27)/t16-/m0/s1.
What are the key properties of 2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidin-4-one?
2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidin-4-one has a molecular weight of 433.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1S)-1-(4-fluorophenyl)ethyl]-5-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 25225345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).