(5R)-3-[(1E,3Z)-1-amino-5-fluorohexa-1,3,5-trien-2-yl]-5-ethyl-5-methylimidazolidine-2,4-dione

C12H16FN3O2 — CID 89285736

IUPAC(5R)-3-[(1E,3Z)-1-amino-5-fluorohexa-1,3,5-trien-2-yl]-5-ethyl-5-methylimidazolidine-2,4-dione
SMILESC=C(F)/C=C\C(=C/N)N1C(=O)N[C@](C)(CC)C1=O
InChIInChI=1S/C12H16FN3O2/c1-4-12(3)10(17)16(11(18)15-12)9(7-14)6-5-8(2)13/h5-7H,2,4,14H2,1,3H3,(H,15,18)/b6-5-,9-7+/t12-/m1/s1
InChIKeyYDFIJYCPZSKOHY-DITYGTJMSA-N
MW253.28 g/mol
LogP1.55
Rot. Bonds4

About (5R)-3-[(1E,3Z)-1-amino-5-fluorohexa-1,3,5-trien-2-yl]-5-ethyl-5-methylimidazolidine-2,4-dione

(5R)-3-[(1E,3Z)-1-amino-5-fluorohexa-1,3,5-trien-2-yl]-5-ethyl-5-methylimidazolidine-2,4-dione (PubChem CID 89285736) has the molecular formula C12H16FN3O2 and a molecular weight of 253.28 g/mol. Its IUPAC name is (5R)-3-[(1E,3Z)-1-amino-5-fluorohexa-1,3,5-trien-2-yl]-5-ethyl-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-3-[(1E,3Z)-1-amino-5-fluorohexa-1,3,5-trien-2-yl]-5-ethyl-5-methylimidazolidine-2,4-dione
PubChem CID89285736
Molecular FormulaC12H16FN3O2
Molecular Weight253.28 g/mol
Exact Mass253.12
IUPAC Name(5R)-3-[(1E,3Z)-1-amino-5-fluorohexa-1,3,5-trien-2-yl]-5-ethyl-5-methylimidazolidine-2,4-dione
SMILESC=C(F)/C=C\C(=C/N)N1C(=O)N[C@](C)(CC)C1=O
InChIInChI=1S/C12H16FN3O2/c1-4-12(3)10(17)16(11(18)15-12)9(7-14)6-5-8(2)13/h5-7H,2,4,14H2,1,3H3,(H,15,18)/b6-5-,9-7+/t12-/m1/s1
InChIKeyYDFIJYCPZSKOHY-DITYGTJMSA-N
XLogP1.55
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[(1E,3Z)-1-amino-5-fluorohexa-1,3,5-trien-2-yl]-5-ethyl-5-methylimidazolidine-2,4-dione?
The IUPAC name of (5R)-3-[(1E,3Z)-1-amino-5-fluorohexa-1,3,5-trien-2-yl]-5-ethyl-5-methylimidazolidine-2,4-dione (CID 89285736) is (5R)-3-[(1E,3Z)-1-amino-5-fluorohexa-1,3,5-trien-2-yl]-5-ethyl-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for (5R)-3-[(1E,3Z)-1-amino-5-fluorohexa-1,3,5-trien-2-yl]-5-ethyl-5-methylimidazolidine-2,4-dione?
The canonical SMILES for (5R)-3-[(1E,3Z)-1-amino-5-fluorohexa-1,3,5-trien-2-yl]-5-ethyl-5-methylimidazolidine-2,4-dione is C=C(F)/C=C\C(=C/N)N1C(=O)N[C@](C)(CC)C1=O.
What is the InChIKey of (5R)-3-[(1E,3Z)-1-amino-5-fluorohexa-1,3,5-trien-2-yl]-5-ethyl-5-methylimidazolidine-2,4-dione?
The InChIKey is YDFIJYCPZSKOHY-DITYGTJMSA-N. The full InChI is InChI=1S/C12H16FN3O2/c1-4-12(3)10(17)16(11(18)15-12)9(7-14)6-5-8(2)13/h5-7H,2,4,14H2,1,3H3,(H,15,18)/b6-5-,9-7+/t12-/m1/s1.
What are the key properties of (5R)-3-[(1E,3Z)-1-amino-5-fluorohexa-1,3,5-trien-2-yl]-5-ethyl-5-methylimidazolidine-2,4-dione?
(5R)-3-[(1E,3Z)-1-amino-5-fluorohexa-1,3,5-trien-2-yl]-5-ethyl-5-methylimidazolidine-2,4-dione has a molecular weight of 253.28 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[(1E,3Z)-1-amino-5-fluorohexa-1,3,5-trien-2-yl]-5-ethyl-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 89285736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).