6-(3,5-difluorophenyl)-4-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

C20H20F2N6O2 — CID 146363982

IUPAC6-(3,5-difluorophenyl)-4-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCCc1nc(OC)ccc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)cc(F)c3)N21
InChIInChI=1S/C20H20F2N6O2/c1-4-14-15(5-6-17(24-14)30-3)25-18-26-20(29)27(2)19-23-10-16(28(18)19)11-7-12(21)9-13(22)8-11/h5-9,16H,4,10H2,1-3H3,(H,25,26,29)
InChIKeyRQSKAFVJDVYXHC-UHFFFAOYSA-N
MW414.42 g/mol
LogP2.99
Rot. Bonds4

About 6-(3,5-difluorophenyl)-4-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

6-(3,5-difluorophenyl)-4-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 146363982) has the molecular formula C20H20F2N6O2 and a molecular weight of 414.42 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-4-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name6-(3,5-difluorophenyl)-4-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID146363982
Molecular FormulaC20H20F2N6O2
Molecular Weight414.42 g/mol
Exact Mass414.16
IUPAC Name6-(3,5-difluorophenyl)-4-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCCc1nc(OC)ccc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)cc(F)c3)N21
InChIInChI=1S/C20H20F2N6O2/c1-4-14-15(5-6-17(24-14)30-3)25-18-26-20(29)27(2)19-23-10-16(28(18)19)11-7-12(21)9-13(22)8-11/h5-9,16H,4,10H2,1-3H3,(H,25,26,29)
InChIKeyRQSKAFVJDVYXHC-UHFFFAOYSA-N
XLogP2.99
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluorophenyl)-4-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The IUPAC name of 6-(3,5-difluorophenyl)-4-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 146363982) is 6-(3,5-difluorophenyl)-4-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.
What is the SMILES notation for 6-(3,5-difluorophenyl)-4-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The canonical SMILES for 6-(3,5-difluorophenyl)-4-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is CCc1nc(OC)ccc1/N=C1\NC(=O)N(C)C2=NCC(c3cc(F)cc(F)c3)N21.
What is the InChIKey of 6-(3,5-difluorophenyl)-4-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is RQSKAFVJDVYXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O2/c1-4-14-15(5-6-17(24-14)30-3)25-18-26-20(29)27(2)19-23-10-16(28(18)19)11-7-12(21)9-13(22)8-11/h5-9,16H,4,10H2,1-3H3,(H,25,26,29).
What are the key properties of 6-(3,5-difluorophenyl)-4-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
6-(3,5-difluorophenyl)-4-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one has a molecular weight of 414.42 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorophenyl)-4-[(2-ethyl-6-methoxy-3-pyridinyl)imino]-1-methyl-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 146363982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).