(6S)-6-(3-amino-2-fluorophenyl)-6-methyl-2-methylimino-1,3-diazinan-4-one

C12H15FN4O — CID 175359027

IUPAC(6S)-6-(3-amino-2-fluorophenyl)-6-methyl-2-methylimino-1,3-diazinan-4-one
SMILESC/N=C1\NC(=O)C[C@@](C)(c2cccc(N)c2F)N1
InChIInChI=1S/C12H15FN4O/c1-12(6-9(18)16-11(15-2)17-12)7-4-3-5-8(14)10(7)13/h3-5H,6,14H2,1-2H3,(H2,15,16,17,18)/t12-/m0/s1
InChIKeyGDEBOWZHAUPMEQ-LBPRGKRZSA-N
MW250.28 g/mol
LogP0.72
Rot. Bonds1

About (6S)-6-(3-amino-2-fluorophenyl)-6-methyl-2-methylimino-1,3-diazinan-4-one

(6S)-6-(3-amino-2-fluorophenyl)-6-methyl-2-methylimino-1,3-diazinan-4-one (PubChem CID 175359027) has the molecular formula C12H15FN4O and a molecular weight of 250.28 g/mol. Its IUPAC name is (6S)-6-(3-amino-2-fluorophenyl)-6-methyl-2-methylimino-1,3-diazinan-4-one.

Molecular Properties

Compound Name(6S)-6-(3-amino-2-fluorophenyl)-6-methyl-2-methylimino-1,3-diazinan-4-one
PubChem CID175359027
Molecular FormulaC12H15FN4O
Molecular Weight250.28 g/mol
Exact Mass250.12
IUPAC Name(6S)-6-(3-amino-2-fluorophenyl)-6-methyl-2-methylimino-1,3-diazinan-4-one
SMILESC/N=C1\NC(=O)C[C@@](C)(c2cccc(N)c2F)N1
InChIInChI=1S/C12H15FN4O/c1-12(6-9(18)16-11(15-2)17-12)7-4-3-5-8(14)10(7)13/h3-5H,6,14H2,1-2H3,(H2,15,16,17,18)/t12-/m0/s1
InChIKeyGDEBOWZHAUPMEQ-LBPRGKRZSA-N
XLogP0.72
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-amino-2-fluorophenyl)-6-methyl-2-methylimino-1,3-diazinan-4-one?
The IUPAC name of (6S)-6-(3-amino-2-fluorophenyl)-6-methyl-2-methylimino-1,3-diazinan-4-one (CID 175359027) is (6S)-6-(3-amino-2-fluorophenyl)-6-methyl-2-methylimino-1,3-diazinan-4-one.
What is the SMILES notation for (6S)-6-(3-amino-2-fluorophenyl)-6-methyl-2-methylimino-1,3-diazinan-4-one?
The canonical SMILES for (6S)-6-(3-amino-2-fluorophenyl)-6-methyl-2-methylimino-1,3-diazinan-4-one is C/N=C1\NC(=O)C[C@@](C)(c2cccc(N)c2F)N1.
What is the InChIKey of (6S)-6-(3-amino-2-fluorophenyl)-6-methyl-2-methylimino-1,3-diazinan-4-one?
The InChIKey is GDEBOWZHAUPMEQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H15FN4O/c1-12(6-9(18)16-11(15-2)17-12)7-4-3-5-8(14)10(7)13/h3-5H,6,14H2,1-2H3,(H2,15,16,17,18)/t12-/m0/s1.
What are the key properties of (6S)-6-(3-amino-2-fluorophenyl)-6-methyl-2-methylimino-1,3-diazinan-4-one?
(6S)-6-(3-amino-2-fluorophenyl)-6-methyl-2-methylimino-1,3-diazinan-4-one has a molecular weight of 250.28 g/mol, XLogP of 0.72, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-amino-2-fluorophenyl)-6-methyl-2-methylimino-1,3-diazinan-4-one is sourced from PubChem (CID 175359027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).