(6R)-4-[5-(3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

C22H22F3N5O2 — CID 139421241

IUPAC(6R)-4-[5-(3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCc1ccc(CCCO)cc1/N=C1\NC(=O)N(C)C2=NC[C@@H](c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C22H22F3N5O2/c1-12-5-6-13(4-3-7-31)8-17(12)27-20-28-22(32)29(2)21-26-11-18(30(20)21)14-9-15(23)19(25)16(24)10-14/h5-6,8-10,18,31H,3-4,7,11H2,1-2H3,(H,27,28,32)/t18-/m0/s1
InChIKeyUKDAJICXOAYFSM-SFHVURJKSA-N
MW445.45 g/mol
LogP3.39
Rot. Bonds5

About (6R)-4-[5-(3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one

(6R)-4-[5-(3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (PubChem CID 139421241) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is (6R)-4-[5-(3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.

Molecular Properties

Compound Name(6R)-4-[5-(3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
PubChem CID139421241
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC Name(6R)-4-[5-(3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one
SMILESCc1ccc(CCCO)cc1/N=C1\NC(=O)N(C)C2=NC[C@@H](c3cc(F)c(F)c(F)c3)N21
InChIInChI=1S/C22H22F3N5O2/c1-12-5-6-13(4-3-7-31)8-17(12)27-20-28-22(32)29(2)21-26-11-18(30(20)21)14-9-15(23)19(25)16(24)10-14/h5-6,8-10,18,31H,3-4,7,11H2,1-2H3,(H,27,28,32)/t18-/m0/s1
InChIKeyUKDAJICXOAYFSM-SFHVURJKSA-N
XLogP3.39
TPSA80.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6R)-4-[5-(3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The IUPAC name of (6R)-4-[5-(3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one (CID 139421241) is (6R)-4-[5-(3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one.
What is the SMILES notation for (6R)-4-[5-(3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The canonical SMILES for (6R)-4-[5-(3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is Cc1ccc(CCCO)cc1/N=C1\NC(=O)N(C)C2=NC[C@@H](c3cc(F)c(F)c(F)c3)N21.
What is the InChIKey of (6R)-4-[5-(3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
The InChIKey is UKDAJICXOAYFSM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-12-5-6-13(4-3-7-31)8-17(12)27-20-28-22(32)29(2)21-26-11-18(30(20)21)14-9-15(23)19(25)16(24)10-14/h5-6,8-10,18,31H,3-4,7,11H2,1-2H3,(H,27,28,32)/t18-/m0/s1.
What are the key properties of (6R)-4-[5-(3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one?
(6R)-4-[5-(3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one has a molecular weight of 445.45 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-4-[5-(3-hydroxypropyl)-2-methylphenyl]imino-1-methyl-6-(3,4,5-trifluorophenyl)-6,7-dihydroimidazo[1,2-a][1,3,5]triazin-2-one is sourced from PubChem (CID 139421241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).