5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[[(4R)-4-methyl-1,3-oxazolidin-2-ylidene]amino]ethoxy]pyrimidin-2-amine

C23H23F3N6O2 — CID 166843253

IUPAC5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[[(4R)-4-methyl-1,3-oxazolidin-2-ylidene]amino]ethoxy]pyrimidin-2-amine
SMILESCc1cc(-c2c(OCC/N=C3\N[C@H](C)CO3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C23H23F3N6O2/c1-12-9-15(10-17(29-12)20(25)26)18-19(14-3-5-16(24)6-4-14)31-22(27)32-21(18)33-8-7-28-23-30-13(2)11-34-23/h3-6,9-10,13,20H,7-8,11H2,1-2H3,(H,28,30)(H2,27,31,32)/t13-/m1/s1
InChIKeyBPPYPJYECQOBGL-CYBMUJFWSA-N
MW472.47 g/mol
LogP3.92
Rot. Bonds7

About 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[[(4R)-4-methyl-1,3-oxazolidin-2-ylidene]amino]ethoxy]pyrimidin-2-amine

5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[[(4R)-4-methyl-1,3-oxazolidin-2-ylidene]amino]ethoxy]pyrimidin-2-amine (PubChem CID 166843253) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[[(4R)-4-methyl-1,3-oxazolidin-2-ylidene]amino]ethoxy]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[[(4R)-4-methyl-1,3-oxazolidin-2-ylidene]amino]ethoxy]pyrimidin-2-amine
PubChem CID166843253
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC Name5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[[(4R)-4-methyl-1,3-oxazolidin-2-ylidene]amino]ethoxy]pyrimidin-2-amine
SMILESCc1cc(-c2c(OCC/N=C3\N[C@H](C)CO3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1
InChIInChI=1S/C23H23F3N6O2/c1-12-9-15(10-17(29-12)20(25)26)18-19(14-3-5-16(24)6-4-14)31-22(27)32-21(18)33-8-7-28-23-30-13(2)11-34-23/h3-6,9-10,13,20H,7-8,11H2,1-2H3,(H,28,30)(H2,27,31,32)/t13-/m1/s1
InChIKeyBPPYPJYECQOBGL-CYBMUJFWSA-N
XLogP3.92
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[[(4R)-4-methyl-1,3-oxazolidin-2-ylidene]amino]ethoxy]pyrimidin-2-amine?
The IUPAC name of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[[(4R)-4-methyl-1,3-oxazolidin-2-ylidene]amino]ethoxy]pyrimidin-2-amine (CID 166843253) is 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[[(4R)-4-methyl-1,3-oxazolidin-2-ylidene]amino]ethoxy]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[[(4R)-4-methyl-1,3-oxazolidin-2-ylidene]amino]ethoxy]pyrimidin-2-amine?
The canonical SMILES for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[[(4R)-4-methyl-1,3-oxazolidin-2-ylidene]amino]ethoxy]pyrimidin-2-amine is Cc1cc(-c2c(OCC/N=C3\N[C@H](C)CO3)nc(N)nc2-c2ccc(F)cc2)cc(C(F)F)n1.
What is the InChIKey of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[[(4R)-4-methyl-1,3-oxazolidin-2-ylidene]amino]ethoxy]pyrimidin-2-amine?
The InChIKey is BPPYPJYECQOBGL-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-12-9-15(10-17(29-12)20(25)26)18-19(14-3-5-16(24)6-4-14)31-22(27)32-21(18)33-8-7-28-23-30-13(2)11-34-23/h3-6,9-10,13,20H,7-8,11H2,1-2H3,(H,28,30)(H2,27,31,32)/t13-/m1/s1.
What are the key properties of 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[[(4R)-4-methyl-1,3-oxazolidin-2-ylidene]amino]ethoxy]pyrimidin-2-amine?
5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[[(4R)-4-methyl-1,3-oxazolidin-2-ylidene]amino]ethoxy]pyrimidin-2-amine has a molecular weight of 472.47 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(difluoromethyl)-6-methyl-4-pyridinyl]-4-(4-fluorophenyl)-6-[2-[[(4R)-4-methyl-1,3-oxazolidin-2-ylidene]amino]ethoxy]pyrimidin-2-amine is sourced from PubChem (CID 166843253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).